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/oo-1f69a4ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/oo-1f69a4ac/inputs/seq.fa: 1 curr_seq: _CGCGAAUUAGCGCGCGAAUUAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCGAAUUAGCGCGCGAAUUAGCG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((((...).))))))))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/oo-1f69a4ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/oo-1f69a4ac/inputs/seq.fa: 1 curr_seq: _CGCGAAUUAGCGCGCGAAUUAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCGAAUUAGCGCGCGAAUUAGCG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((((...).))))))))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/oo-1f69a4ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/oo-1f69a4ac/inputs/seq.fa: 1 curr_seq: _CGCGAAUUAGCGCGCGAAUUAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCGAAUUAGCGCGCGAAUUAGCG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((((...).))))))))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/oo-1f69a4ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/oo-1f69a4ac/inputs/seq.fa: 1 curr_seq: _CGCGAAUUAGCGCGCGAAUUAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCGAAUUAGCGCGCGAAUUAGCG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((((...).))))))))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/oo-1f69a4ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/oo-1f69a4ac/inputs/seq.fa: 1 curr_seq: _CGCGAAUUAGCGCGCGAAUUAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCGAAUUAGCGCGCGAAUUAGCG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((((...).))))))))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/oo-1f69a4ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/oo-1f69a4ac/inputs/seq.fa: 1 curr_seq: _CGCGAAUUAGCGCGCGAAUUAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCGAAUUAGCGCGCGAAUUAGCG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((((...).))))))))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/oo-1f69a4ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/oo-1f69a4ac/inputs/seq.fa: 1 curr_seq: _CGCGAAUUAGCGCGCGAAUUAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCGAAUUAGCGCGCGAAUUAGCG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((((...).))))))))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/oo-1f69a4ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/oo-1f69a4ac/inputs/seq.fa: 1 curr_seq: _CGCGAAUUAGCGCGCGAAUUAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCGAAUUAGCGCGCGAAUUAGCG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((((...).))))))))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/oo-1f69a4ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/oo-1f69a4ac/inputs/seq.fa: 1 curr_seq: _CGCGAAUUAGCGCGCGAAUUAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCGAAUUAGCGCGCGAAUUAGCG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((((...).))))))))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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/oo-1f69a4ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/oo-1f69a4ac/inputs/seq.fa: 1 curr_seq: _CGCGAAUUAGCGCGCGAAUUAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCGAAUUAGCGCGCGAAUUAGCG 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 24 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((((...).))))))))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 6, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 5, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 4, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 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: 118.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 118.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259588 (E_RNA) where: Base-Base interactions energy: 1.000 where: short stacking energy: 1.000 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 207.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 118.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 118.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259588 (E_RNA) where: Base-Base interactions energy: 1.000 where: short stacking energy: 1.000 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 207.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 118.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 118.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259588 (E_RNA) where: Base-Base interactions energy: 1.000 where: short stacking energy: 1.000 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 207.184 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 118.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 118.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259588 (E_RNA) where: Base-Base interactions energy: 1.000 where: short stacking energy: 1.000 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 207.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 118.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 118.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259588 (E_RNA) where: Base-Base interactions energy: 1.000 where: short stacking energy: 1.000 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 207.184 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 118.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 118.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259588 (E_RNA) where: Base-Base interactions energy: 1.000 where: short stacking energy: 1.000 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 207.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 118.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 118.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259588 (E_RNA) where: Base-Base interactions energy: 1.000 where: short stacking energy: 1.000 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 207.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 118.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 118.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259588 (E_RNA) where: Base-Base interactions energy: 1.000 where: short stacking energy: 1.000 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 207.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 118.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 118.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259588 (E_RNA) where: Base-Base interactions energy: 1.000 where: short stacking energy: 1.000 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 207.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 118.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 118.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259588 (E_RNA) where: Base-Base interactions energy: 1.000 where: short stacking energy: 1.000 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 207.184 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -176.995810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.995810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.851672 (E_RNA) where: Base-Base interactions energy: -120.082 where: short stacking energy: -42.870 Base-Backbone interact. energy: -0.174 local terms energy: -67.595181 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 10.856 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -196.105423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.105423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.770132 (E_RNA) where: Base-Base interactions energy: -125.668 where: short stacking energy: -58.598 Base-Backbone interact. energy: -0.098 local terms energy: -80.004108 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 9.665 (S_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: -221.615334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.615334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.880686 (E_RNA) where: Base-Base interactions energy: -145.913 where: short stacking energy: -68.885 Base-Backbone interact. energy: -0.689 local terms energy: -82.278510 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -207.783147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.783147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.572155 (E_RNA) where: Base-Base interactions energy: -146.588 where: short stacking energy: -62.636 Base-Backbone interact. energy: -0.333 local terms energy: -69.650768 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 8.789 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -164.672301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.672301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.751210 (E_RNA) where: Base-Base interactions energy: -110.948 where: short stacking energy: -54.201 Base-Backbone interact. energy: -0.007 local terms energy: -64.796837 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 11.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -159.641762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.641762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.527950 (E_RNA) where: Base-Base interactions energy: -107.291 where: short stacking energy: -42.237 Base-Backbone interact. energy: -0.148 local terms energy: -63.088851 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 10.886 (S_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: -154.968627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.968627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.679014 (E_RNA) where: Base-Base interactions energy: -102.631 where: short stacking energy: -43.037 Base-Backbone interact. energy: -0.464 local terms energy: -66.584766 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 14.710 (S_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: -157.654985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.654985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.796471 (E_RNA) where: Base-Base interactions energy: -106.307 where: short stacking energy: -47.387 Base-Backbone interact. energy: -0.410 local terms energy: -63.080250 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 12.141 (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: 2 Temperature: 1.300000 Total energy: -177.383683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.383683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.574465 (E_RNA) where: Base-Base interactions energy: -136.957 where: short stacking energy: -56.660 Base-Backbone interact. energy: 0.314 local terms energy: -48.931517 where: bonds (distance) C4'-P energy: -4.338 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -170.243310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.243310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.242724 (E_RNA) where: Base-Base interactions energy: -117.873 where: short stacking energy: -45.464 Base-Backbone interact. energy: -0.032 local terms energy: -60.338447 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -176.253152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.253152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.798278 (E_RNA) where: Base-Base interactions energy: -117.009 where: short stacking energy: -51.187 Base-Backbone interact. energy: -0.136 local terms energy: -65.653215 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -250.635193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.635193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.920997 (E_RNA) where: Base-Base interactions energy: -179.429 where: short stacking energy: -72.746 Base-Backbone interact. energy: -0.082 local terms energy: -79.409736 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -198.509858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.509858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.895551 (E_RNA) where: Base-Base interactions energy: -140.432 where: short stacking energy: -61.426 Base-Backbone interact. energy: -0.015 local terms energy: -67.448873 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 9.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -170.951329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.951329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.425504 (E_RNA) where: Base-Base interactions energy: -114.405 where: short stacking energy: -60.872 Base-Backbone interact. energy: -0.041 local terms energy: -64.979033 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 8.474 (S_DIST_RNA) chem. 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: -225.926275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.926275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.842905 (E_RNA) where: Base-Base interactions energy: -169.803 where: short stacking energy: -70.599 Base-Backbone interact. energy: -0.171 local terms energy: -65.869179 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -11.738 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. 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: -177.873748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.873748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.713585 (E_RNA) where: Base-Base interactions energy: -130.080 where: short stacking energy: -53.725 Base-Backbone interact. energy: 1.014 local terms energy: -58.647842 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. 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: -190.600383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.600383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.968153 (E_RNA) where: Base-Base interactions energy: -131.016 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.019 local terms energy: -68.933811 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -225.467003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.467003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.155087 (E_RNA) where: Base-Base interactions energy: -158.837 where: short stacking energy: -79.633 Base-Backbone interact. energy: -0.028 local terms energy: -76.290173 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 9.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -178.710068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.710068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.240796 (E_RNA) where: Base-Base interactions energy: -131.526 where: short stacking energy: -55.661 Base-Backbone interact. energy: -0.007 local terms energy: -60.707570 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 13.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -214.904371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.904371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.269925 (E_RNA) where: Base-Base interactions energy: -157.606 where: short stacking energy: -61.693 Base-Backbone interact. energy: -0.498 local terms energy: -67.165776 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 10.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -271.960500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.960500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.775697 (E_RNA) where: Base-Base interactions energy: -202.850 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.483 local terms energy: -78.442737 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 9.815 (S_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: -173.106083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.106083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.285324 (E_RNA) where: Base-Base interactions energy: -112.224 where: short stacking energy: -48.610 Base-Backbone interact. energy: -0.875 local terms energy: -66.186199 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -224.856924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.856924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.473332 (E_RNA) where: Base-Base interactions energy: -154.965 where: short stacking energy: -64.032 Base-Backbone interact. energy: -0.152 local terms energy: -80.356409 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -177.525886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.525886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.427888 (E_RNA) where: Base-Base interactions energy: -119.137 where: short stacking energy: -48.996 Base-Backbone interact. energy: -0.005 local terms energy: -69.285172 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 10.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -243.296030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.296030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.405176 (E_RNA) where: Base-Base interactions energy: -168.746 where: short stacking energy: -65.159 Base-Backbone interact. energy: -0.134 local terms energy: -83.525445 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 9.109 (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: 4 Temperature: 1.150000 Total energy: -228.037523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.037523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.607654 (E_RNA) where: Base-Base interactions energy: -157.623 where: short stacking energy: -74.263 Base-Backbone interact. energy: -0.002 local terms energy: -78.983368 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -228.793542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.793542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.528660 (E_RNA) where: Base-Base interactions energy: -165.903 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.000 local terms energy: -72.625778 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -249.563277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.563277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.873640 (E_RNA) where: Base-Base interactions energy: -190.582 where: short stacking energy: -79.953 Base-Backbone interact. energy: 0.512 local terms energy: -69.802922 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 10.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -220.258986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.258986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.287311 (E_RNA) where: Base-Base interactions energy: -153.620 where: short stacking energy: -63.454 Base-Backbone interact. energy: -1.441 local terms energy: -78.226314 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 13.028 (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: 4 Temperature: 1.350000 Total energy: -206.764521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.764521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.385878 (E_RNA) where: Base-Base interactions energy: -148.773 where: short stacking energy: -62.965 Base-Backbone interact. energy: -0.106 local terms energy: -69.507195 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -263.404366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.404366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.307455 (E_RNA) where: Base-Base interactions energy: -186.227 where: short stacking energy: -78.658 Base-Backbone interact. energy: -0.080 local terms energy: -86.000422 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -247.503393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.503393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.122693 (E_RNA) where: Base-Base interactions energy: -176.369 where: short stacking energy: -73.254 Base-Backbone interact. energy: -0.721 local terms energy: -81.032948 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 10.619 (S_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: -155.012863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.012863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.279181 (E_RNA) where: Base-Base interactions energy: -100.271 where: short stacking energy: -42.102 Base-Backbone interact. energy: -0.801 local terms energy: -59.207711 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -267.466798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.466798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.063893 (E_RNA) where: Base-Base interactions energy: -195.492 where: short stacking energy: -81.891 Base-Backbone interact. energy: -0.001 local terms energy: -81.570129 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -177.193697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.193697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.833424 (E_RNA) where: Base-Base interactions energy: -116.262 where: short stacking energy: -53.704 Base-Backbone interact. energy: -0.119 local terms energy: -70.452245 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 9.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -243.072648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.072648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.375901 (E_RNA) where: Base-Base interactions energy: -172.931 where: short stacking energy: -70.777 Base-Backbone interact. energy: -0.054 local terms energy: -78.390922 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -229.573531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.573531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.086182 (E_RNA) where: Base-Base interactions energy: -167.608 where: short stacking energy: -66.165 Base-Backbone interact. energy: -0.069 local terms energy: -71.408960 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -243.883399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.883399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.395843 (E_RNA) where: Base-Base interactions energy: -175.556 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.001 local terms energy: -76.838637 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -241.673023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.673023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.347185 (E_RNA) where: Base-Base interactions energy: -168.670 where: short stacking energy: -69.309 Base-Backbone interact. energy: -0.199 local terms energy: -82.478600 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 9.674 (S_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: 5 Temperature: 1.350000 Total energy: -220.521093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.521093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.830869 (E_RNA) where: Base-Base interactions energy: -152.618 where: short stacking energy: -67.384 Base-Backbone interact. energy: 2.984 local terms energy: -79.196612 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 8.310 (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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -253.380051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.380051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.945194 (E_RNA) where: Base-Base interactions energy: -179.125 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.010 local terms energy: -83.810201 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -262.046683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.046683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.645387 (E_RNA) where: Base-Base interactions energy: -193.763 where: short stacking energy: -79.198 Base-Backbone interact. energy: -0.017 local terms energy: -78.864956 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 10.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -273.464584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.464584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.329267 (E_RNA) where: Base-Base interactions energy: -198.982 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.001 local terms energy: -84.345853 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 9.865 (S_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: -172.302128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.302128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.332918 (E_RNA) where: Base-Base interactions energy: -121.106 where: short stacking energy: -40.500 Base-Backbone interact. energy: -0.459 local terms energy: -60.768454 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 10.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -260.781290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.781290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.041383 (E_RNA) where: Base-Base interactions energy: -193.556 where: short stacking energy: -80.981 Base-Backbone interact. energy: -0.000 local terms energy: -76.485096 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -2.567 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 9.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -171.830140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.830140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.990233 (E_RNA) where: Base-Base interactions energy: -112.384 where: short stacking energy: -40.764 Base-Backbone interact. energy: -1.051 local terms energy: -65.554782 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -237.311161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.311161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.123038 (E_RNA) where: Base-Base interactions energy: -177.088 where: short stacking energy: -77.309 Base-Backbone interact. energy: -0.009 local terms energy: -70.025919 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -236.910104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.910104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.242372 (E_RNA) where: Base-Base interactions energy: -168.009 where: short stacking energy: -72.552 Base-Backbone interact. energy: -0.004 local terms energy: -78.229260 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -233.117327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.117327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.069246 (E_RNA) where: Base-Base interactions energy: -161.499 where: short stacking energy: -72.757 Base-Backbone interact. energy: -0.009 local terms energy: -80.560734 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 8.952 (S_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: 6 Temperature: 1.350000 Total energy: -231.695781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.695781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.077964 (E_RNA) where: Base-Base interactions energy: -165.253 where: short stacking energy: -72.856 Base-Backbone interact. energy: -0.066 local terms energy: -76.758896 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -259.550829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.550829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.980141 (E_RNA) where: Base-Base interactions energy: -183.567 where: short stacking energy: -75.558 Base-Backbone interact. energy: -0.007 local terms energy: -85.406247 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -260.968487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.968487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.044348 (E_RNA) where: Base-Base interactions energy: -189.785 where: short stacking energy: -78.036 Base-Backbone interact. energy: -0.100 local terms energy: -82.159912 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 11.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -244.749061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.749061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.004823 (E_RNA) where: Base-Base interactions energy: -169.860 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.039 local terms energy: -84.105588 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 9.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.498659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.498659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.157473 (E_RNA) where: Base-Base interactions energy: -184.623 where: short stacking energy: -74.043 Base-Backbone interact. energy: -0.191 local terms energy: -90.344043 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 10.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -161.997738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.997738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.423967 (E_RNA) where: Base-Base interactions energy: -109.275 where: short stacking energy: -49.145 Base-Backbone interact. energy: -0.153 local terms energy: -61.996158 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -243.680366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.680366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.508305 (E_RNA) where: Base-Base interactions energy: -173.353 where: short stacking energy: -74.189 Base-Backbone interact. energy: -0.201 local terms energy: -79.954501 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -187.084190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.084190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.537581 (E_RNA) where: Base-Base interactions energy: -127.411 where: short stacking energy: -52.327 Base-Backbone interact. energy: -0.196 local terms energy: -71.930507 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 12.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -221.442263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.442263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.639837 (E_RNA) where: Base-Base interactions energy: -160.509 where: short stacking energy: -68.444 Base-Backbone interact. energy: -0.116 local terms energy: -69.015295 where: bonds (distance) C4'-P energy: -8.005 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 8.198 (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: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -223.294548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.294548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.340754 (E_RNA) where: Base-Base interactions energy: -155.841 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.076 local terms energy: -77.423552 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -232.141257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.141257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.815627 (E_RNA) where: Base-Base interactions energy: -173.450 where: short stacking energy: -68.187 Base-Backbone interact. energy: -0.073 local terms energy: -68.293234 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 9.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -283.745118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.745118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.688059 (E_RNA) where: Base-Base interactions energy: -205.246 where: short stacking energy: -83.550 Base-Backbone interact. energy: -0.007 local terms energy: -87.434573 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. 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: -256.429163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.429163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.519056 (E_RNA) where: Base-Base interactions energy: -191.751 where: short stacking energy: -70.671 Base-Backbone interact. energy: -0.182 local terms energy: -73.586509 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -266.032876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.032876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.584427 (E_RNA) where: Base-Base interactions energy: -179.692 where: short stacking energy: -79.150 Base-Backbone interact. energy: 0.246 local terms energy: -96.139095 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 9.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -259.516340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.516340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.898067 (E_RNA) where: Base-Base interactions energy: -182.451 where: short stacking energy: -79.379 Base-Backbone interact. energy: -0.097 local terms energy: -87.350119 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -250.567120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.567120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.551909 (E_RNA) where: Base-Base interactions energy: -175.970 where: short stacking energy: -74.757 Base-Backbone interact. energy: 1.604 local terms energy: -87.186224 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 10.985 (S_DIST_RNA) chem. 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: -164.321405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.321405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.958032 (E_RNA) where: Base-Base interactions energy: -108.381 where: short stacking energy: -55.979 Base-Backbone interact. energy: -0.043 local terms energy: -66.533823 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 10.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -229.272762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.272762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.200039 (E_RNA) where: Base-Base interactions energy: -165.741 where: short stacking energy: -78.774 Base-Backbone interact. energy: 0.051 local terms energy: -74.509570 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -10.462 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -202.984646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.984646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.230969 (E_RNA) where: Base-Base interactions energy: -144.710 where: short stacking energy: -68.513 Base-Backbone interact. energy: -0.042 local terms energy: -69.478878 where: bonds (distance) C4'-P energy: -5.268 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 11.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -202.354880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.354880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.780769 (E_RNA) where: Base-Base interactions energy: -146.661 where: short stacking energy: -51.004 Base-Backbone interact. energy: -0.159 local terms energy: -62.960466 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -191.343440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.343440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.345568 (E_RNA) where: Base-Base interactions energy: -142.596 where: short stacking energy: -55.868 Base-Backbone interact. energy: 0.059 local terms energy: -61.808350 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 13.002 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -281.757894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.757894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.856924 (E_RNA) where: Base-Base interactions energy: -206.571 where: short stacking energy: -83.811 Base-Backbone interact. energy: -0.003 local terms energy: -84.282858 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -272.716548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.716548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.541932 (E_RNA) where: Base-Base interactions energy: -197.395 where: short stacking energy: -81.503 Base-Backbone interact. energy: -0.004 local terms energy: -85.142873 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -262.278005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.278005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.888231 (E_RNA) where: Base-Base interactions energy: -183.640 where: short stacking energy: -82.737 Base-Backbone interact. energy: -0.544 local terms energy: -87.704388 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -255.888281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.888281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.821222 (E_RNA) where: Base-Base interactions energy: -182.211 where: short stacking energy: -77.811 Base-Backbone interact. energy: -0.002 local terms energy: -83.608578 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 9.933 (S_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: 9 Temperature: 1.100000 Total energy: -254.162742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.162742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.785956 (E_RNA) where: Base-Base interactions energy: -179.437 where: short stacking energy: -78.016 Base-Backbone interact. energy: -0.000 local terms energy: -84.348511 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 9.623 (S_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: 9 Temperature: 1.150000 Total energy: -241.999335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.999335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.827243 (E_RNA) where: Base-Base interactions energy: -165.914 where: short stacking energy: -73.010 Base-Backbone interact. energy: -0.024 local terms energy: -83.889122 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -206.141311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.141311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.059083 (E_RNA) where: Base-Base interactions energy: -143.263 where: short stacking energy: -55.009 Base-Backbone interact. energy: -0.202 local terms energy: -72.594688 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 9.918 (S_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: 9 Temperature: 1.250000 Total energy: -220.038386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.038386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.552293 (E_RNA) where: Base-Base interactions energy: -158.959 where: short stacking energy: -58.689 Base-Backbone interact. energy: 0.199 local terms energy: -70.792496 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -181.180711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.180711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.968277 (E_RNA) where: Base-Base interactions energy: -129.371 where: short stacking energy: -63.914 Base-Backbone interact. energy: -0.256 local terms energy: -60.341652 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -7.880 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -215.894864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.894864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.279725 (E_RNA) where: Base-Base interactions energy: -153.667 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.008 local terms energy: -70.604795 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -285.217440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.217440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.412084 (E_RNA) where: Base-Base interactions energy: -204.725 where: short stacking energy: -87.035 Base-Backbone interact. energy: -0.006 local terms energy: -89.681406 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 9.195 (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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -275.980408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.980408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.495893 (E_RNA) where: Base-Base interactions energy: -203.004 where: short stacking energy: -80.739 Base-Backbone interact. energy: -0.703 local terms energy: -81.789553 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -254.884158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.884158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.999682 (E_RNA) where: Base-Base interactions energy: -175.140 where: short stacking energy: -73.569 Base-Backbone interact. energy: -0.000 local terms energy: -89.859129 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -259.379402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.379402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.882980 (E_RNA) where: Base-Base interactions energy: -185.200 where: short stacking energy: -75.550 Base-Backbone interact. energy: -0.001 local terms energy: -84.681437 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -261.214959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.214959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.277714 (E_RNA) where: Base-Base interactions energy: -188.307 where: short stacking energy: -80.855 Base-Backbone interact. energy: -0.006 local terms energy: -81.964273 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 9.063 (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: 10 Temperature: 1.150000 Total energy: -245.017748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.017748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.061562 (E_RNA) where: Base-Base interactions energy: -175.494 where: short stacking energy: -78.011 Base-Backbone interact. energy: -0.001 local terms energy: -78.566682 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 9.044 (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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -247.131772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.131772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.258587 (E_RNA) where: Base-Base interactions energy: -177.758 where: short stacking energy: -76.963 Base-Backbone interact. energy: -0.030 local terms energy: -79.470623 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 10.127 (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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -226.352697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.352697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.302784 (E_RNA) where: Base-Base interactions energy: -164.249 where: short stacking energy: -70.361 Base-Backbone interact. energy: -0.072 local terms energy: -70.981447 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 8.950 (S_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: 10 Temperature: 1.300000 Total energy: -214.600569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.600569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.654784 (E_RNA) where: Base-Base interactions energy: -144.219 where: short stacking energy: -69.166 Base-Backbone interact. energy: -0.527 local terms energy: -81.908336 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 12.054 (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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -191.788101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.788101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.715941 (E_RNA) where: Base-Base interactions energy: -126.615 where: short stacking energy: -60.941 Base-Backbone interact. energy: -0.272 local terms energy: -70.829610 where: bonds (distance) C4'-P energy: -6.108 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -282.605564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.605564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.521627 (E_RNA) where: Base-Base interactions energy: -206.621 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.013 local terms energy: -85.887235 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 9.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -258.568603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.568603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.684412 (E_RNA) where: Base-Base interactions energy: -178.104 where: short stacking energy: -77.877 Base-Backbone interact. energy: -0.021 local terms energy: -88.559423 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -258.168706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.168706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.745851 (E_RNA) where: Base-Base interactions energy: -193.768 where: short stacking energy: -80.379 Base-Backbone interact. energy: -0.003 local terms energy: -72.973921 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 8.577 (S_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: 11 Temperature: 1.050000 Total energy: -264.206063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.206063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.238385 (E_RNA) where: Base-Base interactions energy: -185.800 where: short stacking energy: -78.303 Base-Backbone interact. energy: -0.006 local terms energy: -87.432419 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 9.032 (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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -255.508184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.508184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.268219 (E_RNA) where: Base-Base interactions energy: -176.426 where: short stacking energy: -77.440 Base-Backbone interact. energy: -0.059 local terms energy: -86.783043 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -246.813126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.813126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.039948 (E_RNA) where: Base-Base interactions energy: -172.519 where: short stacking energy: -75.855 Base-Backbone interact. energy: -0.009 local terms energy: -83.511555 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 9.227 (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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -246.762814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.762814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.207614 (E_RNA) where: Base-Base interactions energy: -175.812 where: short stacking energy: -73.596 Base-Backbone interact. energy: 1.358 local terms energy: -82.753311 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 10.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -249.737480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.737480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.350041 (E_RNA) where: Base-Base interactions energy: -175.805 where: short stacking energy: -73.253 Base-Backbone interact. energy: 0.757 local terms energy: -84.302853 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 9.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -231.571502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.571502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.563955 (E_RNA) where: Base-Base interactions energy: -160.021 where: short stacking energy: -72.219 Base-Backbone interact. energy: -0.001 local terms energy: -80.541409 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -197.352012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.352012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.358099 (E_RNA) where: Base-Base interactions energy: -140.359 where: short stacking energy: -61.288 Base-Backbone interact. energy: -0.021 local terms energy: -66.978679 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -9.539 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 10.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -280.908171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.908171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.687910 (E_RNA) where: Base-Base interactions energy: -205.877 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.062 local terms energy: -83.748390 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -267.547473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.547473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.206862 (E_RNA) where: Base-Base interactions energy: -193.541 where: short stacking energy: -79.302 Base-Backbone interact. energy: -0.041 local terms energy: -84.625080 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 10.659 (S_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: 12 Temperature: 1.000000 Total energy: -264.876735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.876735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.247613 (E_RNA) where: Base-Base interactions energy: -186.092 where: short stacking energy: -83.812 Base-Backbone interact. energy: -0.007 local terms energy: -88.149432 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -252.592252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.592252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.428441 (E_RNA) where: Base-Base interactions energy: -180.199 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.006 local terms energy: -83.223473 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 10.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -253.796628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.796628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.413946 (E_RNA) where: Base-Base interactions energy: -184.275 where: short stacking energy: -76.504 Base-Backbone interact. energy: 1.118 local terms energy: -80.256848 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 9.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -241.984272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.984272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.897299 (E_RNA) where: Base-Base interactions energy: -185.034 where: short stacking energy: -72.949 Base-Backbone interact. energy: -0.579 local terms energy: -67.285069 where: bonds (distance) C4'-P energy: -11.305 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 10.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -241.543004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.543004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.753911 (E_RNA) where: Base-Base interactions energy: -168.930 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.103 local terms energy: -81.721186 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 9.211 (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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -226.616963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.616963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.082888 (E_RNA) where: Base-Base interactions energy: -161.118 where: short stacking energy: -59.277 Base-Backbone interact. energy: -0.002 local terms energy: -75.962768 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: 10.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -228.869775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.869775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.675373 (E_RNA) where: Base-Base interactions energy: -166.115 where: short stacking energy: -62.025 Base-Backbone interact. energy: -0.104 local terms energy: -71.456271 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -225.887364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.887364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.113930 (E_RNA) where: Base-Base interactions energy: -166.321 where: short stacking energy: -79.838 Base-Backbone interact. energy: -0.016 local terms energy: -68.777585 where: bonds (distance) C4'-P energy: -6.407 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 9.227 (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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -279.641707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.641707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.592106 (E_RNA) where: Base-Base interactions energy: -201.851 where: short stacking energy: -82.521 Base-Backbone interact. energy: -0.006 local terms energy: -87.735121 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 9.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -273.368959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.368959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.842364 (E_RNA) where: Base-Base interactions energy: -200.650 where: short stacking energy: -82.722 Base-Backbone interact. energy: -0.160 local terms energy: -83.032170 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 10.473 (S_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: 13 Temperature: 1.000000 Total energy: -279.770789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.770789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.016859 (E_RNA) where: Base-Base interactions energy: -208.276 where: short stacking energy: -90.775 Base-Backbone interact. energy: -0.010 local terms energy: -80.731150 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -261.988425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.988425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.963139 (E_RNA) where: Base-Base interactions energy: -187.319 where: short stacking energy: -84.708 Base-Backbone interact. energy: -0.005 local terms energy: -84.638657 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 9.975 (S_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: 13 Temperature: 1.100000 Total energy: -244.350544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.350544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.280653 (E_RNA) where: Base-Base interactions energy: -173.714 where: short stacking energy: -78.905 Base-Backbone interact. energy: -0.016 local terms energy: -78.550763 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -248.714729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.714729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.947092 (E_RNA) where: Base-Base interactions energy: -175.916 where: short stacking energy: -80.400 Base-Backbone interact. energy: -0.631 local terms energy: -82.400309 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -246.392000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.392000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.075294 (E_RNA) where: Base-Base interactions energy: -172.084 where: short stacking energy: -80.133 Base-Backbone interact. energy: -0.085 local terms energy: -83.906103 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 9.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -237.057714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.057714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.208572 (E_RNA) where: Base-Base interactions energy: -172.957 where: short stacking energy: -71.580 Base-Backbone interact. energy: -0.097 local terms energy: -73.153893 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -223.056380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.056380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.648009 (E_RNA) where: Base-Base interactions energy: -161.414 where: short stacking energy: -69.945 Base-Backbone interact. energy: -0.001 local terms energy: -72.233214 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -204.849923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.849923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.025719 (E_RNA) where: Base-Base interactions energy: -144.675 where: short stacking energy: -60.509 Base-Backbone interact. energy: -0.652 local terms energy: -71.698809 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 12.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -279.256235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.256235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.796602 (E_RNA) where: Base-Base interactions energy: -203.287 where: short stacking energy: -84.462 Base-Backbone interact. energy: -0.007 local terms energy: -85.502610 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -282.608306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.608306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.259718 (E_RNA) where: Base-Base interactions energy: -209.721 where: short stacking energy: -87.621 Base-Backbone interact. energy: -0.066 local terms energy: -82.472780 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -5.414 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -268.213238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.213238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.319785 (E_RNA) where: Base-Base interactions energy: -200.633 where: short stacking energy: -78.671 Base-Backbone interact. energy: -0.000 local terms energy: -76.687045 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -264.276585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.276585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.132060 (E_RNA) where: Base-Base interactions energy: -189.766 where: short stacking energy: -80.455 Base-Backbone interact. energy: -0.007 local terms energy: -83.359914 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -247.557027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.557027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.615420 (E_RNA) where: Base-Base interactions energy: -168.497 where: short stacking energy: -73.465 Base-Backbone interact. energy: -0.008 local terms energy: -91.109691 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 12.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -242.228838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.228838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.764190 (E_RNA) where: Base-Base interactions energy: -173.465 where: short stacking energy: -81.768 Base-Backbone interact. energy: -0.001 local terms energy: -78.298298 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -239.169132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.169132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.013273 (E_RNA) where: Base-Base interactions energy: -175.197 where: short stacking energy: -69.437 Base-Backbone interact. energy: -0.393 local terms energy: -73.423606 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -10.121 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 9.844 (S_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: 14 Temperature: 1.250000 Total energy: -226.800799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.800799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.523721 (E_RNA) where: Base-Base interactions energy: -156.970 where: short stacking energy: -71.018 Base-Backbone interact. energy: -0.002 local terms energy: -82.552304 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 12.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -217.148344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.148344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.927861 (E_RNA) where: Base-Base interactions energy: -158.969 where: short stacking energy: -73.106 Base-Backbone interact. energy: -0.147 local terms energy: -68.811161 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -10.488 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 10.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -211.301654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.301654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.373704 (E_RNA) where: Base-Base interactions energy: -152.663 where: short stacking energy: -62.325 Base-Backbone interact. energy: -0.036 local terms energy: -68.674459 where: bonds (distance) C4'-P energy: -8.113 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 10.072 (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: 15 Temperature: 0.900000 Total energy: -277.573375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.573375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.672833 (E_RNA) where: Base-Base interactions energy: -209.752 where: short stacking energy: -93.081 Base-Backbone interact. energy: -0.041 local terms energy: -76.880566 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 9.099 (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: 15 Temperature: 0.950000 Total energy: -284.236282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.236282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.197339 (E_RNA) where: Base-Base interactions energy: -216.028 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.002 local terms energy: -78.167831 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 9.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -259.677020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.677020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.243113 (E_RNA) where: Base-Base interactions energy: -183.009 where: short stacking energy: -79.602 Base-Backbone interact. energy: -0.014 local terms energy: -86.220416 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -268.037418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.037418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.856897 (E_RNA) where: Base-Base interactions energy: -197.624 where: short stacking energy: -85.220 Base-Backbone interact. energy: 0.179 local terms energy: -79.411925 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 8.819 (S_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: 15 Temperature: 1.100000 Total energy: -263.076421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.076421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.604388 (E_RNA) where: Base-Base interactions energy: -189.500 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.001 local terms energy: -82.104045 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -246.717972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.717972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.096687 (E_RNA) where: Base-Base interactions energy: -174.003 where: short stacking energy: -75.320 Base-Backbone interact. energy: -0.124 local terms energy: -81.970247 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -246.645872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.645872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.303705 (E_RNA) where: Base-Base interactions energy: -171.788 where: short stacking energy: -79.956 Base-Backbone interact. energy: -0.233 local terms energy: -84.282584 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 9.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -238.287810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.287810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.087386 (E_RNA) where: Base-Base interactions energy: -176.449 where: short stacking energy: -79.281 Base-Backbone interact. energy: 0.204 local terms energy: -73.841812 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 11.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -223.056514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.056514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.475496 (E_RNA) where: Base-Base interactions energy: -172.996 where: short stacking energy: -73.111 Base-Backbone interact. energy: 0.812 local terms energy: -59.292159 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -206.502672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.502672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.280045 (E_RNA) where: Base-Base interactions energy: -152.611 where: short stacking energy: -64.858 Base-Backbone interact. energy: -0.438 local terms energy: -64.231017 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 10.777 (S_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: 16 Temperature: 0.900000 Total energy: -288.606464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.606464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.342386 (E_RNA) where: Base-Base interactions energy: -212.349 where: short stacking energy: -90.987 Base-Backbone interact. energy: -0.609 local terms energy: -85.383728 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 9.736 (S_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: 16 Temperature: 0.950000 Total energy: -284.680607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.680607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.174329 (E_RNA) where: Base-Base interactions energy: -210.522 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.001 local terms energy: -85.651312 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 11.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -259.847890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.847890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.375966 (E_RNA) where: Base-Base interactions energy: -186.429 where: short stacking energy: -75.677 Base-Backbone interact. energy: -0.024 local terms energy: -81.922285 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -260.755559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.755559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.825072 (E_RNA) where: Base-Base interactions energy: -182.557 where: short stacking energy: -82.246 Base-Backbone interact. energy: -0.001 local terms energy: -87.267514 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -261.470359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.470359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.683012 (E_RNA) where: Base-Base interactions energy: -186.403 where: short stacking energy: -76.386 Base-Backbone interact. energy: 0.897 local terms energy: -85.176577 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 9.213 (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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -251.972323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.972323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.704047 (E_RNA) where: Base-Base interactions energy: -181.049 where: short stacking energy: -79.465 Base-Backbone interact. energy: -0.010 local terms energy: -79.645320 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -249.083786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.083786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.034636 (E_RNA) where: Base-Base interactions energy: -175.089 where: short stacking energy: -61.530 Base-Backbone interact. energy: 0.193 local terms energy: -84.138374 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 9.951 (S_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: 16 Temperature: 1.250000 Total energy: -242.307917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.307917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.527304 (E_RNA) where: Base-Base interactions energy: -180.505 where: short stacking energy: -73.658 Base-Backbone interact. energy: -0.572 local terms energy: -70.449933 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -1.443 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -212.890980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.890980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.297523 (E_RNA) where: Base-Base interactions energy: -156.017 where: short stacking energy: -55.412 Base-Backbone interact. energy: -0.089 local terms energy: -65.192136 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -235.849110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.849110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.595894 (E_RNA) where: Base-Base interactions energy: -162.352 where: short stacking energy: -72.477 Base-Backbone interact. energy: -0.014 local terms energy: -83.230365 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 9.747 (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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -285.903424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.903424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.452280 (E_RNA) where: Base-Base interactions energy: -207.439 where: short stacking energy: -89.090 Base-Backbone interact. energy: -0.039 local terms energy: -87.973902 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -272.392125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.392125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.470588 (E_RNA) where: Base-Base interactions energy: -196.264 where: short stacking energy: -87.742 Base-Backbone interact. energy: -0.007 local terms energy: -86.199945 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 10.078 (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: 17 Temperature: 1.000000 Total energy: -261.256396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.256396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.362599 (E_RNA) where: Base-Base interactions energy: -183.592 where: short stacking energy: -87.104 Base-Backbone interact. energy: -0.002 local terms energy: -86.769157 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -266.593661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.593661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.808203 (E_RNA) where: Base-Base interactions energy: -196.701 where: short stacking energy: -82.386 Base-Backbone interact. energy: -0.030 local terms energy: -79.077917 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 9.215 (S_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: 17 Temperature: 1.100000 Total energy: -265.334148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.334148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.139256 (E_RNA) where: Base-Base interactions energy: -185.193 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.007 local terms energy: -89.939659 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 9.805 (S_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: 17 Temperature: 1.150000 Total energy: -245.555821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.555821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.780353 (E_RNA) where: Base-Base interactions energy: -173.263 where: short stacking energy: -71.236 Base-Backbone interact. energy: -0.100 local terms energy: -81.417591 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -242.880231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.880231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.311043 (E_RNA) where: Base-Base interactions energy: -168.179 where: short stacking energy: -77.349 Base-Backbone interact. energy: -0.001 local terms energy: -84.130529 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -236.536146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.536146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.299174 (E_RNA) where: Base-Base interactions energy: -171.463 where: short stacking energy: -65.863 Base-Backbone interact. energy: -0.001 local terms energy: -73.834910 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -227.830839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.830839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.798725 (E_RNA) where: Base-Base interactions energy: -164.745 where: short stacking energy: -69.903 Base-Backbone interact. energy: -0.212 local terms energy: -72.841425 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 9.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -218.695005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.695005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.124602 (E_RNA) where: Base-Base interactions energy: -152.356 where: short stacking energy: -65.969 Base-Backbone interact. energy: 4.132 local terms energy: -78.900571 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -293.473134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.473134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.331101 (E_RNA) where: Base-Base interactions energy: -217.378 where: short stacking energy: -94.842 Base-Backbone interact. energy: -0.049 local terms energy: -84.903658 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 8.858 (S_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: 18 Temperature: 0.950000 Total energy: -263.909735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.909735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.383229 (E_RNA) where: Base-Base interactions energy: -192.404 where: short stacking energy: -81.357 Base-Backbone interact. energy: -0.002 local terms energy: -80.977900 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 9.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -260.660930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.660930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.906653 (E_RNA) where: Base-Base interactions energy: -183.427 where: short stacking energy: -78.069 Base-Backbone interact. energy: -0.243 local terms energy: -86.235911 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -269.844826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.844826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.643201 (E_RNA) where: Base-Base interactions energy: -187.294 where: short stacking energy: -86.997 Base-Backbone interact. energy: -0.122 local terms energy: -92.227672 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 9.798 (S_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: 18 Temperature: 1.100000 Total energy: -246.468005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.468005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.143964 (E_RNA) where: Base-Base interactions energy: -168.139 where: short stacking energy: -67.552 Base-Backbone interact. energy: -0.005 local terms energy: -87.999743 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -239.293754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.293754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.506287 (E_RNA) where: Base-Base interactions energy: -175.279 where: short stacking energy: -77.363 Base-Backbone interact. energy: -0.597 local terms energy: -73.630709 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -10.536 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 10.213 (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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -245.767930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.767930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.359742 (E_RNA) where: Base-Base interactions energy: -178.350 where: short stacking energy: -70.913 Base-Backbone interact. energy: -0.508 local terms energy: -76.501460 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -7.186 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -238.971170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.971170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.989762 (E_RNA) where: Base-Base interactions energy: -167.490 where: short stacking energy: -80.309 Base-Backbone interact. energy: -0.002 local terms energy: -80.498185 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 9.019 (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: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -235.811832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.811832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.420573 (E_RNA) where: Base-Base interactions energy: -163.480 where: short stacking energy: -68.692 Base-Backbone interact. energy: -0.004 local terms energy: -80.936286 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. 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: -206.904986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.904986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.583119 (E_RNA) where: Base-Base interactions energy: -150.750 where: short stacking energy: -54.639 Base-Backbone interact. energy: -0.017 local terms energy: -65.816047 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -283.799230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.799230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.554937 (E_RNA) where: Base-Base interactions energy: -211.719 where: short stacking energy: -89.970 Base-Backbone interact. energy: -0.480 local terms energy: -81.355718 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 9.756 (S_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: 19 Temperature: 0.950000 Total energy: -276.555552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.555552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.669778 (E_RNA) where: Base-Base interactions energy: -203.235 where: short stacking energy: -84.108 Base-Backbone interact. energy: -0.002 local terms energy: -82.431987 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 9.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -269.633792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.633792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.345209 (E_RNA) where: Base-Base interactions energy: -198.081 where: short stacking energy: -84.155 Base-Backbone interact. energy: -0.006 local terms energy: -81.258230 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -3.343 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -268.985236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.985236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.025490 (E_RNA) where: Base-Base interactions energy: -196.752 where: short stacking energy: -78.360 Base-Backbone interact. energy: -0.031 local terms energy: -81.242356 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 9.040 (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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -247.654232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.654232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.917988 (E_RNA) where: Base-Base interactions energy: -173.960 where: short stacking energy: -76.102 Base-Backbone interact. energy: -0.013 local terms energy: -83.945052 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 10.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -247.686021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.686021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.391123 (E_RNA) where: Base-Base interactions energy: -173.823 where: short stacking energy: -72.646 Base-Backbone interact. energy: -0.006 local terms energy: -82.562165 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 8.705 (S_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: 19 Temperature: 1.200000 Total energy: -249.078908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.078908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.935258 (E_RNA) where: Base-Base interactions energy: -172.526 where: short stacking energy: -74.453 Base-Backbone interact. energy: -0.003 local terms energy: -85.406394 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -244.684936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.684936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.734345 (E_RNA) where: Base-Base interactions energy: -170.748 where: short stacking energy: -84.507 Base-Backbone interact. energy: -0.010 local terms energy: -82.975757 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 9.049 (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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -232.556105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.556105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.485303 (E_RNA) where: Base-Base interactions energy: -163.115 where: short stacking energy: -73.223 Base-Backbone interact. energy: -0.006 local terms energy: -77.364697 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -8.207 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. 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: -219.833451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.833451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.816961 (E_RNA) where: Base-Base interactions energy: -153.320 where: short stacking energy: -60.893 Base-Backbone interact. energy: -0.213 local terms energy: -77.283648 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 10.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -274.254919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.254919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.872946 (E_RNA) where: Base-Base interactions energy: -198.248 where: short stacking energy: -80.794 Base-Backbone interact. energy: -0.003 local terms energy: -84.622007 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 8.618 (S_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: 20 Temperature: 0.950000 Total energy: -279.419492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.419492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.108222 (E_RNA) where: Base-Base interactions energy: -205.445 where: short stacking energy: -88.436 Base-Backbone interact. energy: -0.318 local terms energy: -82.345398 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -273.487183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.487183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.858862 (E_RNA) where: Base-Base interactions energy: -200.104 where: short stacking energy: -77.502 Base-Backbone interact. energy: -0.002 local terms energy: -82.753481 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -248.039298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.039298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.992281 (E_RNA) where: Base-Base interactions energy: -180.947 where: short stacking energy: -84.487 Base-Backbone interact. energy: -0.247 local terms energy: -75.798452 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 8.953 (S_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: 20 Temperature: 1.100000 Total energy: -272.188661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.188661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.999668 (E_RNA) where: Base-Base interactions energy: -203.514 where: short stacking energy: -82.190 Base-Backbone interact. energy: -0.134 local terms energy: -77.352091 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 8.811 (S_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: 20 Temperature: 1.150000 Total energy: -249.931151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.931151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.368975 (E_RNA) where: Base-Base interactions energy: -178.097 where: short stacking energy: -74.266 Base-Backbone interact. energy: -0.289 local terms energy: -81.983126 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -252.938709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.938709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.134829 (E_RNA) where: Base-Base interactions energy: -179.971 where: short stacking energy: -79.824 Base-Backbone interact. energy: -0.001 local terms energy: -82.162163 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 9.196 (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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -236.189090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.189090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.125180 (E_RNA) where: Base-Base interactions energy: -161.227 where: short stacking energy: -70.407 Base-Backbone interact. energy: -0.097 local terms energy: -83.801269 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 8.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -236.216332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.216332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.855232 (E_RNA) where: Base-Base interactions energy: -173.109 where: short stacking energy: -66.820 Base-Backbone interact. energy: -0.067 local terms energy: -72.678548 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -216.899037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.899037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.148303 (E_RNA) where: Base-Base interactions energy: -153.565 where: short stacking energy: -71.625 Base-Backbone interact. energy: -0.099 local terms energy: -73.484047 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -271.319643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.319643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.970650 (E_RNA) where: Base-Base interactions energy: -194.618 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.471 local terms energy: -84.881506 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 8.651 (S_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: 21 Temperature: 0.950000 Total energy: -270.485596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.485596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.033355 (E_RNA) where: Base-Base interactions energy: -197.898 where: short stacking energy: -80.939 Base-Backbone interact. energy: -0.034 local terms energy: -82.101374 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 9.548 (S_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: 21 Temperature: 1.000000 Total energy: -261.776915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.776915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.334038 (E_RNA) where: Base-Base interactions energy: -184.419 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.000 local terms energy: -85.915238 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 8.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -266.582320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.582320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.745764 (E_RNA) where: Base-Base interactions energy: -192.417 where: short stacking energy: -76.464 Base-Backbone interact. energy: -0.071 local terms energy: -83.258290 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -246.367984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.367984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.467593 (E_RNA) where: Base-Base interactions energy: -175.364 where: short stacking energy: -64.572 Base-Backbone interact. energy: -0.107 local terms energy: -80.996380 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 10.100 (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: 21 Temperature: 1.150000 Total energy: -256.362052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.362052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.426401 (E_RNA) where: Base-Base interactions energy: -187.122 where: short stacking energy: -72.115 Base-Backbone interact. energy: -0.013 local terms energy: -79.291314 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 10.064 (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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -240.563970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.563970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.964864 (E_RNA) where: Base-Base interactions energy: -173.154 where: short stacking energy: -77.047 Base-Backbone interact. energy: -0.682 local terms energy: -76.128882 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -235.780790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.780790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.010327 (E_RNA) where: Base-Base interactions energy: -166.039 where: short stacking energy: -65.693 Base-Backbone interact. energy: -0.092 local terms energy: -79.879180 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 10.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -237.339021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.339021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.158375 (E_RNA) where: Base-Base interactions energy: -175.649 where: short stacking energy: -73.661 Base-Backbone interact. energy: -0.002 local terms energy: -72.507483 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -7.288 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 10.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -217.966856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.966856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.412639 (E_RNA) where: Base-Base interactions energy: -153.685 where: short stacking energy: -66.621 Base-Backbone interact. energy: -0.097 local terms energy: -77.629913 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 13.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -269.176967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.176967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.753780 (E_RNA) where: Base-Base interactions energy: -189.551 where: short stacking energy: -79.483 Base-Backbone interact. energy: -0.079 local terms energy: -88.123647 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -271.860959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.860959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.056418 (E_RNA) where: Base-Base interactions energy: -193.934 where: short stacking energy: -89.568 Base-Backbone interact. energy: -0.001 local terms energy: -88.121787 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 10.195 (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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -256.616756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.616756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.570068 (E_RNA) where: Base-Base interactions energy: -180.258 where: short stacking energy: -78.380 Base-Backbone interact. energy: -0.186 local terms energy: -86.125645 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 9.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -259.740037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.740037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.393894 (E_RNA) where: Base-Base interactions energy: -181.699 where: short stacking energy: -74.143 Base-Backbone interact. energy: 0.192 local terms energy: -87.887080 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -251.269982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.269982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.119847 (E_RNA) where: Base-Base interactions energy: -179.439 where: short stacking energy: -78.831 Base-Backbone interact. energy: -0.091 local terms energy: -80.590250 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 8.850 (S_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: 22 Temperature: 1.150000 Total energy: -249.645045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.645045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.291982 (E_RNA) where: Base-Base interactions energy: -184.713 where: short stacking energy: -77.021 Base-Backbone interact. energy: -0.001 local terms energy: -74.578192 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -260.073407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.073407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.447117 (E_RNA) where: Base-Base interactions energy: -189.127 where: short stacking energy: -72.546 Base-Backbone interact. energy: -0.022 local terms energy: -80.298395 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -225.867039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.867039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.781901 (E_RNA) where: Base-Base interactions energy: -158.644 where: short stacking energy: -71.219 Base-Backbone interact. energy: -0.004 local terms energy: -79.134062 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 11.915 (S_DIST_RNA) chem. 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: -218.027746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.027746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.184236 (E_RNA) where: Base-Base interactions energy: -146.781 where: short stacking energy: -59.964 Base-Backbone interact. energy: -0.194 local terms energy: -81.209410 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 10.156 (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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -227.016625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.016625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.330641 (E_RNA) where: Base-Base interactions energy: -163.911 where: short stacking energy: -61.389 Base-Backbone interact. energy: -0.108 local terms energy: -72.312108 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -284.323964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.323964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.181363 (E_RNA) where: Base-Base interactions energy: -206.509 where: short stacking energy: -87.302 Base-Backbone interact. energy: -0.001 local terms energy: -86.672084 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -278.670141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.670141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.453452 (E_RNA) where: Base-Base interactions energy: -198.668 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.000 local terms energy: -88.784951 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 8.783 (S_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: 23 Temperature: 1.000000 Total energy: -276.950960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.950960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.043527 (E_RNA) where: Base-Base interactions energy: -199.398 where: short stacking energy: -78.029 Base-Backbone interact. energy: -0.428 local terms energy: -87.217498 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 10.093 (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: 23 Temperature: 1.050000 Total energy: -257.822040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.822040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.110952 (E_RNA) where: Base-Base interactions energy: -179.570 where: short stacking energy: -75.620 Base-Backbone interact. energy: -0.000 local terms energy: -86.541002 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 8.289 (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: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -238.748675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.748675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.251652 (E_RNA) where: Base-Base interactions energy: -167.707 where: short stacking energy: -74.433 Base-Backbone interact. energy: -0.587 local terms energy: -81.957825 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 11.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -248.206920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.206920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.857321 (E_RNA) where: Base-Base interactions energy: -176.740 where: short stacking energy: -72.938 Base-Backbone interact. energy: -0.043 local terms energy: -81.074355 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -249.680838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.680838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.806062 (E_RNA) where: Base-Base interactions energy: -186.135 where: short stacking energy: -71.540 Base-Backbone interact. energy: -0.021 local terms energy: -72.650910 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -10.583 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 9.125 (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: 23 Temperature: 1.250000 Total energy: -236.270172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.270172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.699320 (E_RNA) where: Base-Base interactions energy: -163.772 where: short stacking energy: -64.906 Base-Backbone interact. energy: -0.008 local terms energy: -81.919045 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -212.538143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.538143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.613219 (E_RNA) where: Base-Base interactions energy: -151.870 where: short stacking energy: -62.941 Base-Backbone interact. energy: -0.268 local terms energy: -71.475373 where: bonds (distance) C4'-P energy: -10.257 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 11.075 (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: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -212.845056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.845056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.176252 (E_RNA) where: Base-Base interactions energy: -155.139 where: short stacking energy: -66.345 Base-Backbone interact. energy: -0.402 local terms energy: -65.636210 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 8.331 (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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -282.520305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.520305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.819907 (E_RNA) where: Base-Base interactions energy: -204.962 where: short stacking energy: -86.628 Base-Backbone interact. energy: -0.045 local terms energy: -87.812923 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -268.298446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.298446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.699062 (E_RNA) where: Base-Base interactions energy: -189.373 where: short stacking energy: -83.537 Base-Backbone interact. energy: -0.000 local terms energy: -88.325457 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -260.150138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.150138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.079786 (E_RNA) where: Base-Base interactions energy: -180.580 where: short stacking energy: -76.982 Base-Backbone interact. energy: -0.107 local terms energy: -88.392728 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 8.930 (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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -257.000421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.000421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.816128 (E_RNA) where: Base-Base interactions energy: -176.120 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.471 local terms energy: -88.225714 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 7.816 (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: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -252.391626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.391626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.918459 (E_RNA) where: Base-Base interactions energy: -185.158 where: short stacking energy: -86.002 Base-Backbone interact. energy: -0.010 local terms energy: -75.750253 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -226.568479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.568479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.047327 (E_RNA) where: Base-Base interactions energy: -164.348 where: short stacking energy: -68.371 Base-Backbone interact. energy: -0.243 local terms energy: -71.455915 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -242.412948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.412948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.295746 (E_RNA) where: Base-Base interactions energy: -172.851 where: short stacking energy: -69.796 Base-Backbone interact. energy: -0.006 local terms energy: -78.439474 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 8.883 (S_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: 24 Temperature: 1.250000 Total energy: -243.994817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.994817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.418005 (E_RNA) where: Base-Base interactions energy: -168.379 where: short stacking energy: -67.046 Base-Backbone interact. energy: -0.463 local terms energy: -84.575468 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -216.411561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.411561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.273576 (E_RNA) where: Base-Base interactions energy: -156.516 where: short stacking energy: -70.847 Base-Backbone interact. energy: 0.896 local terms energy: -69.653420 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -6.789 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -212.843338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.843338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.114816 (E_RNA) where: Base-Base interactions energy: -155.864 where: short stacking energy: -58.756 Base-Backbone interact. energy: -0.057 local terms energy: -66.193766 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -284.585676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.585676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.218799 (E_RNA) where: Base-Base interactions energy: -206.889 where: short stacking energy: -87.485 Base-Backbone interact. energy: -0.005 local terms energy: -87.324608 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -277.104788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.104788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.000543 (E_RNA) where: Base-Base interactions energy: -199.633 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.061 local terms energy: -87.306185 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 9.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -255.249718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.249718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.003911 (E_RNA) where: Base-Base interactions energy: -189.088 where: short stacking energy: -80.651 Base-Backbone interact. energy: -0.163 local terms energy: -75.753328 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 9.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -252.926247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.926247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.961079 (E_RNA) where: Base-Base interactions energy: -172.317 where: short stacking energy: -74.465 Base-Backbone interact. energy: -0.019 local terms energy: -90.625228 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 10.035 (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: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -259.641221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.641221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.553075 (E_RNA) where: Base-Base interactions energy: -183.830 where: short stacking energy: -79.908 Base-Backbone interact. energy: -0.001 local terms energy: -84.722496 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 8.912 (S_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: 25 Temperature: 1.150000 Total energy: -255.619558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.619558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.011162 (E_RNA) where: Base-Base interactions energy: -177.891 where: short stacking energy: -81.302 Base-Backbone interact. energy: -0.239 local terms energy: -87.881581 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 10.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -231.913588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.913588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.029407 (E_RNA) where: Base-Base interactions energy: -155.389 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.101 local terms energy: -84.539263 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 8.116 (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: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -252.774246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.774246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.595340 (E_RNA) where: Base-Base interactions energy: -181.513 where: short stacking energy: -71.663 Base-Backbone interact. energy: -0.002 local terms energy: -81.079457 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -230.522666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.522666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.236930 (E_RNA) where: Base-Base interactions energy: -170.107 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.012 local terms energy: -70.118553 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -8.431 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 9.714 (S_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: 25 Temperature: 1.350000 Total energy: -204.174556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.174556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.737205 (E_RNA) where: Base-Base interactions energy: -147.816 where: short stacking energy: -62.651 Base-Backbone interact. energy: -0.027 local terms energy: -68.894074 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 12.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -290.060274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.060274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.858230 (E_RNA) where: Base-Base interactions energy: -212.273 where: short stacking energy: -90.222 Base-Backbone interact. energy: 0.698 local terms energy: -87.283555 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -276.540677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.540677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.923512 (E_RNA) where: Base-Base interactions energy: -204.135 where: short stacking energy: -80.864 Base-Backbone interact. energy: -0.026 local terms energy: -81.763283 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -269.630245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.630245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.602641 (E_RNA) where: Base-Base interactions energy: -189.200 where: short stacking energy: -74.376 Base-Backbone interact. energy: -0.118 local terms energy: -90.283767 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 9.972 (S_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: 26 Temperature: 1.050000 Total energy: -261.608192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.608192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.746300 (E_RNA) where: Base-Base interactions energy: -191.128 where: short stacking energy: -80.203 Base-Backbone interact. energy: -0.295 local terms energy: -80.324166 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 10.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -252.719500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.719500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.203969 (E_RNA) where: Base-Base interactions energy: -174.141 where: short stacking energy: -70.553 Base-Backbone interact. energy: 0.295 local terms energy: -86.358467 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -252.364946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.364946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.423150 (E_RNA) where: Base-Base interactions energy: -176.909 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.042 local terms energy: -85.472338 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 10.058 (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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -240.724775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.724775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.984285 (E_RNA) where: Base-Base interactions energy: -171.916 where: short stacking energy: -71.773 Base-Backbone interact. energy: -0.000 local terms energy: -77.067950 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -235.992080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.992080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.222978 (E_RNA) where: Base-Base interactions energy: -164.233 where: short stacking energy: -69.082 Base-Backbone interact. energy: -0.000 local terms energy: -80.989972 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -234.068187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.068187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.849985 (E_RNA) where: Base-Base interactions energy: -165.086 where: short stacking energy: -62.253 Base-Backbone interact. energy: -0.065 local terms energy: -78.699414 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 9.782 (S_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: 26 Temperature: 1.350000 Total energy: -221.941448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.941448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.057476 (E_RNA) where: Base-Base interactions energy: -160.138 where: short stacking energy: -75.456 Base-Backbone interact. energy: 1.798 local terms energy: -73.717514 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 10.116 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -285.420405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.420405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.425621 (E_RNA) where: Base-Base interactions energy: -205.039 where: short stacking energy: -83.305 Base-Backbone interact. energy: -0.007 local terms energy: -89.379847 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 9.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -277.295901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.295901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.680328 (E_RNA) where: Base-Base interactions energy: -205.143 where: short stacking energy: -83.934 Base-Backbone interact. energy: -0.283 local terms energy: -82.254818 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 10.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -260.071235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.071235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.713506 (E_RNA) where: Base-Base interactions energy: -180.660 where: short stacking energy: -81.665 Base-Backbone interact. energy: -0.029 local terms energy: -90.025256 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 10.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -271.312677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.312677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.482833 (E_RNA) where: Base-Base interactions energy: -197.837 where: short stacking energy: -82.645 Base-Backbone interact. energy: -0.020 local terms energy: -82.625833 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -258.970306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.970306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.319232 (E_RNA) where: Base-Base interactions energy: -182.679 where: short stacking energy: -82.809 Base-Backbone interact. energy: 0.415 local terms energy: -86.055352 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 9.349 (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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -245.777181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.777181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.608612 (E_RNA) where: Base-Base interactions energy: -172.116 where: short stacking energy: -78.186 Base-Backbone interact. energy: -0.091 local terms energy: -83.401644 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -242.055443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.055443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.325993 (E_RNA) where: Base-Base interactions energy: -177.527 where: short stacking energy: -70.424 Base-Backbone interact. energy: -0.074 local terms energy: -74.724515 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 10.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -210.493669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.493669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.420139 (E_RNA) where: Base-Base interactions energy: -148.627 where: short stacking energy: -67.195 Base-Backbone interact. energy: -0.033 local terms energy: -72.761074 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 10.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -233.805528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.805528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.935942 (E_RNA) where: Base-Base interactions energy: -168.275 where: short stacking energy: -71.876 Base-Backbone interact. energy: -0.102 local terms energy: -74.558533 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -10.512 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -214.424468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.424468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.430340 (E_RNA) where: Base-Base interactions energy: -154.569 where: short stacking energy: -62.121 Base-Backbone interact. energy: -0.151 local terms energy: -69.710454 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 10.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -289.244608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.244608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.413330 (E_RNA) where: Base-Base interactions energy: -211.407 where: short stacking energy: -89.873 Base-Backbone interact. energy: -0.032 local terms energy: -87.974993 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 10.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -277.642609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.642609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.868901 (E_RNA) where: Base-Base interactions energy: -203.210 where: short stacking energy: -84.586 Base-Backbone interact. energy: -0.002 local terms energy: -83.657123 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 9.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -285.508141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.508141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.306413 (E_RNA) where: Base-Base interactions energy: -214.207 where: short stacking energy: -86.375 Base-Backbone interact. energy: -0.001 local terms energy: -81.098328 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -259.321266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.321266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.101896 (E_RNA) where: Base-Base interactions energy: -186.806 where: short stacking energy: -83.567 Base-Backbone interact. energy: -0.010 local terms energy: -82.285858 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 9.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -248.695566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.695566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.469264 (E_RNA) where: Base-Base interactions energy: -178.857 where: short stacking energy: -75.922 Base-Backbone interact. energy: -0.069 local terms energy: -78.542775 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. 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: -250.093799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.093799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.570931 (E_RNA) where: Base-Base interactions energy: -175.211 where: short stacking energy: -75.863 Base-Backbone interact. energy: -0.132 local terms energy: -84.227387 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -238.450566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.450566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.626844 (E_RNA) where: Base-Base interactions energy: -170.125 where: short stacking energy: -71.560 Base-Backbone interact. energy: -0.044 local terms energy: -77.457663 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 9.176 (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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -241.066288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.066288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.585920 (E_RNA) where: Base-Base interactions energy: -163.641 where: short stacking energy: -69.288 Base-Backbone interact. energy: 3.097 local terms energy: -90.041170 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -217.983113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.983113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.315147 (E_RNA) where: Base-Base interactions energy: -160.563 where: short stacking energy: -58.692 Base-Backbone interact. energy: -0.014 local terms energy: -66.738278 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -10.115 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 9.332 (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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -215.627080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.627080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.075641 (E_RNA) where: Base-Base interactions energy: -160.560 where: short stacking energy: -61.820 Base-Backbone interact. energy: -0.008 local terms energy: -64.507854 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -8.787 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -286.449310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.449310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.673725 (E_RNA) where: Base-Base interactions energy: -211.979 where: short stacking energy: -90.951 Base-Backbone interact. energy: -0.025 local terms energy: -83.669816 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -280.384811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.384811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.282474 (E_RNA) where: Base-Base interactions energy: -204.380 where: short stacking energy: -82.630 Base-Backbone interact. energy: -0.047 local terms energy: -85.855540 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -277.785257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.785257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.095993 (E_RNA) where: Base-Base interactions energy: -202.901 where: short stacking energy: -85.729 Base-Backbone interact. energy: 0.003 local terms energy: -84.197918 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -255.213395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.213395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.588376 (E_RNA) where: Base-Base interactions energy: -181.185 where: short stacking energy: -73.934 Base-Backbone interact. energy: -0.109 local terms energy: -84.294944 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -246.832140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.832140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.134324 (E_RNA) where: Base-Base interactions energy: -172.261 where: short stacking energy: -74.624 Base-Backbone interact. energy: -0.008 local terms energy: -82.865206 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 8.302 (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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -255.897838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.897838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.225912 (E_RNA) where: Base-Base interactions energy: -181.027 where: short stacking energy: -77.610 Base-Backbone interact. energy: -0.101 local terms energy: -85.097820 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 10.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -251.672166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.672166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.887851 (E_RNA) where: Base-Base interactions energy: -175.731 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.033 local terms energy: -85.124023 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -229.464195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.464195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.538750 (E_RNA) where: Base-Base interactions energy: -162.922 where: short stacking energy: -73.259 Base-Backbone interact. energy: -0.077 local terms energy: -76.539250 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -3.770 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 10.075 (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: 29 Temperature: 1.300000 Total energy: -222.023636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.023636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.172114 (E_RNA) where: Base-Base interactions energy: -161.943 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.020 local terms energy: -71.209282 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 11.148 (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: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -201.966739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.966739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.481453 (E_RNA) where: Base-Base interactions energy: -151.342 where: short stacking energy: -63.697 Base-Backbone interact. energy: -0.105 local terms energy: -64.034524 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 13.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -286.269083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.269083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.984090 (E_RNA) where: Base-Base interactions energy: -207.700 where: short stacking energy: -91.003 Base-Backbone interact. energy: -0.008 local terms energy: -88.276728 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 9.715 (S_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: 30 Temperature: 0.950000 Total energy: -263.562310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.562310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.801857 (E_RNA) where: Base-Base interactions energy: -179.312 where: short stacking energy: -81.527 Base-Backbone interact. energy: -0.085 local terms energy: -92.405059 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -262.383140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.383140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.376026 (E_RNA) where: Base-Base interactions energy: -189.597 where: short stacking energy: -75.183 Base-Backbone interact. energy: -0.013 local terms energy: -81.766551 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 8.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -264.810038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.810038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.214251 (E_RNA) where: Base-Base interactions energy: -192.310 where: short stacking energy: -74.115 Base-Backbone interact. energy: -0.181 local terms energy: -81.723129 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 9.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -249.039534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.039534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.033927 (E_RNA) where: Base-Base interactions energy: -180.666 where: short stacking energy: -73.539 Base-Backbone interact. energy: -0.001 local terms energy: -76.367183 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -246.520293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.520293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.627391 (E_RNA) where: Base-Base interactions energy: -171.693 where: short stacking energy: -69.136 Base-Backbone interact. energy: 1.681 local terms energy: -86.615954 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 10.107 (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: 30 Temperature: 1.200000 Total energy: -251.338441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.338441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.236931 (E_RNA) where: Base-Base interactions energy: -175.690 where: short stacking energy: -70.654 Base-Backbone interact. energy: -0.175 local terms energy: -84.372057 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 8.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -239.482466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.482466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.623660 (E_RNA) where: Base-Base interactions energy: -170.254 where: short stacking energy: -68.947 Base-Backbone interact. energy: -0.004 local terms energy: -79.366086 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 10.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -224.492866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.492866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.161153 (E_RNA) where: Base-Base interactions energy: -155.390 where: short stacking energy: -54.455 Base-Backbone interact. energy: -0.279 local terms energy: -78.492119 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 9.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -211.823273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.823273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.285223 (E_RNA) where: Base-Base interactions energy: -157.605 where: short stacking energy: -64.652 Base-Backbone interact. energy: 0.522 local terms energy: -64.202307 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -8.272 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 9.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -283.245638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.245638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.493285 (E_RNA) where: Base-Base interactions energy: -202.662 where: short stacking energy: -85.357 Base-Backbone interact. energy: -0.026 local terms energy: -89.805004 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 9.248 (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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -264.498219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.498219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.256830 (E_RNA) where: Base-Base interactions energy: -176.862 where: short stacking energy: -74.573 Base-Backbone interact. energy: -0.075 local terms energy: -95.319977 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 7.759 (S_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: 31 Temperature: 1.000000 Total energy: -266.065865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.065865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.103206 (E_RNA) where: Base-Base interactions energy: -182.096 where: short stacking energy: -77.194 Base-Backbone interact. energy: -0.011 local terms energy: -92.995975 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -270.161629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.161629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.927310 (E_RNA) where: Base-Base interactions energy: -200.646 where: short stacking energy: -84.228 Base-Backbone interact. energy: -0.021 local terms energy: -79.260549 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -10.480 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -249.243889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.243889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.516108 (E_RNA) where: Base-Base interactions energy: -178.751 where: short stacking energy: -79.578 Base-Backbone interact. energy: -0.099 local terms energy: -78.665465 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -237.713553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.713553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.482890 (E_RNA) where: Base-Base interactions energy: -159.915 where: short stacking energy: -72.737 Base-Backbone interact. energy: -0.041 local terms energy: -87.526989 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -242.302577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.302577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.617128 (E_RNA) where: Base-Base interactions energy: -167.950 where: short stacking energy: -74.987 Base-Backbone interact. energy: 1.028 local terms energy: -85.694716 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 10.315 (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: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -225.810419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.810419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.782205 (E_RNA) where: Base-Base interactions energy: -162.901 where: short stacking energy: -68.364 Base-Backbone interact. energy: -0.294 local terms energy: -70.586632 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -9.916 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -233.670688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.670688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.505087 (E_RNA) where: Base-Base interactions energy: -166.267 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.090 local terms energy: -77.148199 where: bonds (distance) C4'-P energy: -6.775 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -209.632718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.632718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.213022 (E_RNA) where: Base-Base interactions energy: -143.882 where: short stacking energy: -63.444 Base-Backbone interact. energy: -0.102 local terms energy: -76.229423 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 10.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -274.960349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.960349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.874110 (E_RNA) where: Base-Base interactions energy: -195.531 where: short stacking energy: -84.854 Base-Backbone interact. energy: -0.067 local terms energy: -89.275973 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -282.380998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.380998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.627266 (E_RNA) where: Base-Base interactions energy: -207.623 where: short stacking energy: -90.448 Base-Backbone interact. energy: -0.045 local terms energy: -84.958971 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 10.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -273.206763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.206763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.039745 (E_RNA) where: Base-Base interactions energy: -204.474 where: short stacking energy: -86.653 Base-Backbone interact. energy: -0.005 local terms energy: -76.560596 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -275.217863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.217863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.870542 (E_RNA) where: Base-Base interactions energy: -205.537 where: short stacking energy: -86.403 Base-Backbone interact. energy: -0.012 local terms energy: -79.322171 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -249.492140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.492140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.887288 (E_RNA) where: Base-Base interactions energy: -179.795 where: short stacking energy: -82.247 Base-Backbone interact. energy: -0.177 local terms energy: -81.915689 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -250.544192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.544192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.715267 (E_RNA) where: Base-Base interactions energy: -186.563 where: short stacking energy: -74.125 Base-Backbone interact. energy: -0.696 local terms energy: -73.456737 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 10.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -224.311672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.311672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.409530 (E_RNA) where: Base-Base interactions energy: -166.623 where: short stacking energy: -66.277 Base-Backbone interact. energy: -0.958 local terms energy: -66.828725 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 10.098 (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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -240.235439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.235439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.184290 (E_RNA) where: Base-Base interactions energy: -175.057 where: short stacking energy: -78.748 Base-Backbone interact. energy: -0.003 local terms energy: -74.124634 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -206.231906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.231906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.035573 (E_RNA) where: Base-Base interactions energy: -150.931 where: short stacking energy: -62.774 Base-Backbone interact. energy: -0.260 local terms energy: -64.845391 where: bonds (distance) C4'-P energy: -6.312 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -231.144110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.144110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.147544 (E_RNA) where: Base-Base interactions energy: -161.916 where: short stacking energy: -65.699 Base-Backbone interact. energy: -0.003 local terms energy: -77.228261 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 8.003 (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: 33 Temperature: 0.900000 Total energy: -273.925411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.925411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.637393 (E_RNA) where: Base-Base interactions energy: -204.171 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.000 local terms energy: -78.466303 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -281.417462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.417462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.855316 (E_RNA) where: Base-Base interactions energy: -205.453 where: short stacking energy: -87.247 Base-Backbone interact. energy: -0.042 local terms energy: -86.360158 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -276.048520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.048520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.047816 (E_RNA) where: Base-Base interactions energy: -203.214 where: short stacking energy: -83.354 Base-Backbone interact. energy: -0.489 local terms energy: -82.344316 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -9.719 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 9.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -266.857487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.857487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.797889 (E_RNA) where: Base-Base interactions energy: -193.294 where: short stacking energy: -79.393 Base-Backbone interact. energy: -0.816 local terms energy: -82.687314 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 9.940 (S_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: 33 Temperature: 1.100000 Total energy: -248.465642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.465642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.921805 (E_RNA) where: Base-Base interactions energy: -183.680 where: short stacking energy: -75.388 Base-Backbone interact. energy: -0.046 local terms energy: -74.195851 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. 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: -250.708087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.708087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.578249 (E_RNA) where: Base-Base interactions energy: -188.098 where: short stacking energy: -77.810 Base-Backbone interact. energy: -0.031 local terms energy: -72.448883 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. 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: -237.665417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.665417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.926654 (E_RNA) where: Base-Base interactions energy: -172.449 where: short stacking energy: -72.346 Base-Backbone interact. energy: -0.035 local terms energy: -74.442340 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 9.261 (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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -239.123347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.123347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.497082 (E_RNA) where: Base-Base interactions energy: -172.989 where: short stacking energy: -77.153 Base-Backbone interact. energy: -0.171 local terms energy: -75.337170 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -234.782510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.782510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.615205 (E_RNA) where: Base-Base interactions energy: -165.991 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.003 local terms energy: -79.620618 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -236.705845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.705845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.080451 (E_RNA) where: Base-Base interactions energy: -163.958 where: short stacking energy: -65.660 Base-Backbone interact. energy: -0.049 local terms energy: -82.073693 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -290.183429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.183429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.486150 (E_RNA) where: Base-Base interactions energy: -212.211 where: short stacking energy: -90.638 Base-Backbone interact. energy: -0.002 local terms energy: -87.273578 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -269.751764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.751764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.797528 (E_RNA) where: Base-Base interactions energy: -186.654 where: short stacking energy: -78.740 Base-Backbone interact. energy: -0.000 local terms energy: -92.143126 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 9.046 (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: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -266.467030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.467030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.657822 (E_RNA) where: Base-Base interactions energy: -198.827 where: short stacking energy: -84.978 Base-Backbone interact. energy: -0.006 local terms energy: -76.824757 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -263.674249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.674249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.162931 (E_RNA) where: Base-Base interactions energy: -185.290 where: short stacking energy: -78.219 Base-Backbone interact. energy: -0.053 local terms energy: -87.820078 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 9.489 (S_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: 34 Temperature: 1.100000 Total energy: -255.185310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.185310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.826196 (E_RNA) where: Base-Base interactions energy: -190.016 where: short stacking energy: -77.480 Base-Backbone interact. energy: -0.130 local terms energy: -75.680705 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -24.917 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -250.255190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.255190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.296453 (E_RNA) where: Base-Base interactions energy: -176.570 where: short stacking energy: -77.050 Base-Backbone interact. energy: -0.039 local terms energy: -84.687181 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 11.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -236.554155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.554155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.896032 (E_RNA) where: Base-Base interactions energy: -159.861 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.012 local terms energy: -87.023278 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 10.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -235.305710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.305710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.688205 (E_RNA) where: Base-Base interactions energy: -169.086 where: short stacking energy: -77.107 Base-Backbone interact. energy: -0.001 local terms energy: -77.600613 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -234.762921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.762921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.694303 (E_RNA) where: Base-Base interactions energy: -171.213 where: short stacking energy: -71.413 Base-Backbone interact. energy: -0.060 local terms energy: -73.422175 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -6.409 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 9.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -220.595933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.595933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.297807 (E_RNA) where: Base-Base interactions energy: -154.627 where: short stacking energy: -57.702 Base-Backbone interact. energy: -0.295 local terms energy: -74.375542 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -293.528716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.528716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.800801 (E_RNA) where: Base-Base interactions energy: -211.995 where: short stacking energy: -89.277 Base-Backbone interact. energy: -0.496 local terms energy: -90.309910 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 9.272 (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: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -260.320746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.320746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.294575 (E_RNA) where: Base-Base interactions energy: -187.211 where: short stacking energy: -71.226 Base-Backbone interact. energy: -0.268 local terms energy: -82.815138 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -263.356537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.356537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.142952 (E_RNA) where: Base-Base interactions energy: -185.979 where: short stacking energy: -79.600 Base-Backbone interact. energy: -0.065 local terms energy: -86.099269 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -266.731685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.731685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.145974 (E_RNA) where: Base-Base interactions energy: -196.806 where: short stacking energy: -79.539 Base-Backbone interact. energy: -0.001 local terms energy: -80.338862 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 10.414 (S_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: 35 Temperature: 1.100000 Total energy: -246.269449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.269449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.406025 (E_RNA) where: Base-Base interactions energy: -177.682 where: short stacking energy: -70.626 Base-Backbone interact. energy: -0.087 local terms energy: -78.637179 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 10.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -251.274799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.274799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.180268 (E_RNA) where: Base-Base interactions energy: -176.118 where: short stacking energy: -77.260 Base-Backbone interact. energy: -1.060 local terms energy: -83.003153 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 8.905 (S_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: 35 Temperature: 1.200000 Total energy: -239.933252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.933252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.026487 (E_RNA) where: Base-Base interactions energy: -173.082 where: short stacking energy: -68.427 Base-Backbone interact. energy: -0.116 local terms energy: -75.827616 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -240.891425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.891425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.559153 (E_RNA) where: Base-Base interactions energy: -181.524 where: short stacking energy: -71.984 Base-Backbone interact. energy: -0.092 local terms energy: -68.942940 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 9.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -225.075090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.075090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.915718 (E_RNA) where: Base-Base interactions energy: -168.045 where: short stacking energy: -70.246 Base-Backbone interact. energy: -0.195 local terms energy: -66.676559 where: bonds (distance) C4'-P energy: -5.463 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 9.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -205.991251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.991251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.984459 (E_RNA) where: Base-Base interactions energy: -150.469 where: short stacking energy: -63.805 Base-Backbone interact. energy: -0.142 local terms energy: -65.373721 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 9.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -265.594370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.594370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.236038 (E_RNA) where: Base-Base interactions energy: -191.665 where: short stacking energy: -83.999 Base-Backbone interact. energy: -0.001 local terms energy: -84.569256 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 10.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -282.341065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.341065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.980936 (E_RNA) where: Base-Base interactions energy: -204.661 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.417 local terms energy: -87.902533 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 10.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -276.420208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.420208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.984207 (E_RNA) where: Base-Base interactions energy: -199.636 where: short stacking energy: -81.911 Base-Backbone interact. energy: 0.025 local terms energy: -85.372881 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -275.043562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.043562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.110170 (E_RNA) where: Base-Base interactions energy: -197.296 where: short stacking energy: -79.218 Base-Backbone interact. energy: -0.042 local terms energy: -87.772600 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -252.480752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.480752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.346540 (E_RNA) where: Base-Base interactions energy: -173.262 where: short stacking energy: -74.170 Base-Backbone interact. energy: -0.006 local terms energy: -88.079031 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 8.866 (S_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: 36 Temperature: 1.150000 Total energy: -249.369195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.369195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.040306 (E_RNA) where: Base-Base interactions energy: -172.228 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.265 local terms energy: -85.547147 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -240.301012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.301012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.654897 (E_RNA) where: Base-Base interactions energy: -169.511 where: short stacking energy: -82.461 Base-Backbone interact. energy: 2.054 local terms energy: -82.197218 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -234.260494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.260494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.392435 (E_RNA) where: Base-Base interactions energy: -167.452 where: short stacking energy: -79.972 Base-Backbone interact. energy: -0.005 local terms energy: -75.935381 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 9.132 (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: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -220.747958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.747958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.055570 (E_RNA) where: Base-Base interactions energy: -158.607 where: short stacking energy: -72.469 Base-Backbone interact. energy: -0.024 local terms energy: -72.424630 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -10.752 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 10.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -216.244166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.244166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.965990 (E_RNA) where: Base-Base interactions energy: -158.206 where: short stacking energy: -67.254 Base-Backbone interact. energy: -0.236 local terms energy: -69.523890 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 11.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -269.441111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.441111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.713139 (E_RNA) where: Base-Base interactions energy: -197.990 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.006 local terms energy: -80.716678 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 9.272 (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: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -276.716663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.716663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.743864 (E_RNA) where: Base-Base interactions energy: -203.194 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.017 local terms energy: -83.532763 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 10.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -272.657945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.657945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.201938 (E_RNA) where: Base-Base interactions energy: -208.587 where: short stacking energy: -88.144 Base-Backbone interact. energy: -0.620 local terms energy: -72.995660 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 9.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -261.968853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.968853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.546463 (E_RNA) where: Base-Base interactions energy: -189.812 where: short stacking energy: -80.743 Base-Backbone interact. energy: -0.001 local terms energy: -81.734337 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -258.744501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.744501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.185713 (E_RNA) where: Base-Base interactions energy: -181.931 where: short stacking energy: -78.952 Base-Backbone interact. energy: -0.097 local terms energy: -86.156937 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -252.419232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.419232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.097532 (E_RNA) where: Base-Base interactions energy: -180.422 where: short stacking energy: -73.217 Base-Backbone interact. energy: -0.002 local terms energy: -81.673139 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 9.678 (S_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: 37 Temperature: 1.200000 Total energy: -236.150634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.150634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.304106 (E_RNA) where: Base-Base interactions energy: -165.283 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.022 local terms energy: -79.999085 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -239.755271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.755271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.658005 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -67.027 Base-Backbone interact. energy: -0.055 local terms energy: -69.993518 where: bonds (distance) C4'-P energy: -6.095 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 9.903 (S_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: 37 Temperature: 1.300000 Total energy: -238.896652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.896652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.628800 (E_RNA) where: Base-Base interactions energy: -169.757 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.001 local terms energy: -78.870918 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -193.388669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.388669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.216210 (E_RNA) where: Base-Base interactions energy: -145.220 where: short stacking energy: -61.673 Base-Backbone interact. energy: -0.252 local terms energy: -57.744771 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -9.694 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -284.537847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.537847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.621750 (E_RNA) where: Base-Base interactions energy: -209.990 where: short stacking energy: -86.428 Base-Backbone interact. energy: -0.346 local terms energy: -84.285652 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 10.084 (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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -260.182411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.182411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.599257 (E_RNA) where: Base-Base interactions energy: -185.410 where: short stacking energy: -85.954 Base-Backbone interact. energy: -0.270 local terms energy: -84.918836 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 10.417 (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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -281.886877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.886877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.664558 (E_RNA) where: Base-Base interactions energy: -204.780 where: short stacking energy: -88.134 Base-Backbone interact. energy: -0.379 local terms energy: -86.505994 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 9.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -265.020449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.020449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.384612 (E_RNA) where: Base-Base interactions energy: -184.264 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.001 local terms energy: -91.119931 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -249.118868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.118868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.911360 (E_RNA) where: Base-Base interactions energy: -173.022 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.002 local terms energy: -83.887437 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. 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: -254.220681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.220681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.740805 (E_RNA) where: Base-Base interactions energy: -180.349 where: short stacking energy: -77.254 Base-Backbone interact. energy: -0.061 local terms energy: -82.331299 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -234.645943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.645943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.543960 (E_RNA) where: Base-Base interactions energy: -165.785 where: short stacking energy: -69.025 Base-Backbone interact. energy: -0.015 local terms energy: -79.743890 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 10.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -243.699300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.699300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.388906 (E_RNA) where: Base-Base interactions energy: -172.793 where: short stacking energy: -72.046 Base-Backbone interact. energy: -0.418 local terms energy: -79.177196 where: bonds (distance) C4'-P energy: -8.636 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -214.717981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.717981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.210453 (E_RNA) where: Base-Base interactions energy: -147.399 where: short stacking energy: -63.148 Base-Backbone interact. energy: -0.041 local terms energy: -76.769955 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 9.492 (S_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: 38 Temperature: 1.350000 Total energy: -223.806418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.806418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.173642 (E_RNA) where: Base-Base interactions energy: -152.933 where: short stacking energy: -69.086 Base-Backbone interact. energy: -0.014 local terms energy: -80.226293 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -291.136837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.136837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.320474 (E_RNA) where: Base-Base interactions energy: -215.218 where: short stacking energy: -91.554 Base-Backbone interact. energy: -0.048 local terms energy: -85.054710 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -283.959973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.959973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.969133 (E_RNA) where: Base-Base interactions energy: -204.615 where: short stacking energy: -85.488 Base-Backbone interact. energy: -0.077 local terms energy: -89.277154 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 10.009 (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: 39 Temperature: 1.000000 Total energy: -269.548902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.548902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.928974 (E_RNA) where: Base-Base interactions energy: -200.661 where: short stacking energy: -80.049 Base-Backbone interact. energy: -0.002 local terms energy: -78.265315 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -265.176437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.176437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.001866 (E_RNA) where: Base-Base interactions energy: -187.641 where: short stacking energy: -83.965 Base-Backbone interact. energy: -0.005 local terms energy: -87.356751 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -262.178325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.178325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.375944 (E_RNA) where: Base-Base interactions energy: -193.420 where: short stacking energy: -78.450 Base-Backbone interact. energy: -0.038 local terms energy: -78.918569 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -225.011474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.011474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.422662 (E_RNA) where: Base-Base interactions energy: -155.495 where: short stacking energy: -61.783 Base-Backbone interact. energy: -0.106 local terms energy: -78.820907 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -243.045545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.045545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.475108 (E_RNA) where: Base-Base interactions energy: -182.526 where: short stacking energy: -72.747 Base-Backbone interact. energy: -0.123 local terms energy: -68.826785 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -224.140807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.140807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.158262 (E_RNA) where: Base-Base interactions energy: -164.215 where: short stacking energy: -65.489 Base-Backbone interact. energy: -0.252 local terms energy: -71.691657 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 12.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -233.354769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.354769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.481708 (E_RNA) where: Base-Base interactions energy: -160.133 where: short stacking energy: -63.394 Base-Backbone interact. energy: -0.001 local terms energy: -81.347511 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 8.127 (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: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -209.794430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.794430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.961634 (E_RNA) where: Base-Base interactions energy: -158.925 where: short stacking energy: -65.265 Base-Backbone interact. energy: 1.275 local terms energy: -63.311755 where: bonds (distance) C4'-P energy: -7.389 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 11.167 (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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -288.073702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.073702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.683769 (E_RNA) where: Base-Base interactions energy: -215.740 where: short stacking energy: -94.175 Base-Backbone interact. energy: -0.003 local terms energy: -81.940399 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -264.194066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.194066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.873912 (E_RNA) where: Base-Base interactions energy: -183.321 where: short stacking energy: -81.856 Base-Backbone interact. energy: -0.043 local terms energy: -90.509879 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 9.680 (S_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: 40 Temperature: 1.000000 Total energy: -273.158117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.158117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.760877 (E_RNA) where: Base-Base interactions energy: -203.346 where: short stacking energy: -85.377 Base-Backbone interact. energy: -0.268 local terms energy: -80.147565 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 10.603 (S_DIST_RNA) chem. 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: -251.542132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.542132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.314500 (E_RNA) where: Base-Base interactions energy: -183.421 where: short stacking energy: -72.724 Base-Backbone interact. energy: -0.100 local terms energy: -78.793379 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 10.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -232.604267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.604267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.086709 (E_RNA) where: Base-Base interactions energy: -159.217 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.035 local terms energy: -84.835178 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 11.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -252.547110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.547110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.966147 (E_RNA) where: Base-Base interactions energy: -188.579 where: short stacking energy: -76.242 Base-Backbone interact. energy: -0.293 local terms energy: -73.093808 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -8.981 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -237.545284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.545284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.375385 (E_RNA) where: Base-Base interactions energy: -172.557 where: short stacking energy: -77.675 Base-Backbone interact. energy: -0.172 local terms energy: -75.646481 where: bonds (distance) C4'-P energy: -8.755 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 10.830 (S_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: 40 Temperature: 1.250000 Total energy: -241.369900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.369900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.384723 (E_RNA) where: Base-Base interactions energy: -175.499 where: short stacking energy: -71.152 Base-Backbone interact. energy: -0.007 local terms energy: -75.878993 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 10.015 (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: 40 Temperature: 1.300000 Total energy: -231.504813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.504813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.786040 (E_RNA) where: Base-Base interactions energy: -159.494 where: short stacking energy: -59.676 Base-Backbone interact. energy: -0.237 local terms energy: -82.055776 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 10.281 (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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -225.392750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.392750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.995716 (E_RNA) where: Base-Base interactions energy: -163.713 where: short stacking energy: -61.037 Base-Backbone interact. energy: 2.514 local terms energy: -74.796510 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 10.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -285.422432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.422432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.374263 (E_RNA) where: Base-Base interactions energy: -209.826 where: short stacking energy: -87.359 Base-Backbone interact. energy: -0.200 local terms energy: -85.349063 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -279.145582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.145582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.676483 (E_RNA) where: Base-Base interactions energy: -205.812 where: short stacking energy: -80.510 Base-Backbone interact. energy: -0.054 local terms energy: -81.810937 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -259.534358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.534358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.985155 (E_RNA) where: Base-Base interactions energy: -184.580 where: short stacking energy: -78.680 Base-Backbone interact. energy: -0.050 local terms energy: -83.355055 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -254.851682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.851682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.180028 (E_RNA) where: Base-Base interactions energy: -186.923 where: short stacking energy: -75.722 Base-Backbone interact. energy: -0.004 local terms energy: -77.252973 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 9.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -239.509850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.509850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.045631 (E_RNA) where: Base-Base interactions energy: -170.293 where: short stacking energy: -71.814 Base-Backbone interact. energy: -0.071 local terms energy: -77.681178 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -241.870734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.870734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.814049 (E_RNA) where: Base-Base interactions energy: -166.550 where: short stacking energy: -69.405 Base-Backbone interact. energy: -0.067 local terms energy: -85.196586 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. 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: -249.373551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.373551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.863398 (E_RNA) where: Base-Base interactions energy: -182.349 where: short stacking energy: -76.824 Base-Backbone interact. energy: -0.074 local terms energy: -77.439676 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 10.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -229.164126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.164126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.432249 (E_RNA) where: Base-Base interactions energy: -160.685 where: short stacking energy: -66.099 Base-Backbone interact. energy: 0.555 local terms energy: -78.302364 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -240.425862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.425862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.374128 (E_RNA) where: Base-Base interactions energy: -171.434 where: short stacking energy: -73.867 Base-Backbone interact. energy: -0.015 local terms energy: -78.925253 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -226.954503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.954503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.991709 (E_RNA) where: Base-Base interactions energy: -163.395 where: short stacking energy: -67.855 Base-Backbone interact. energy: -0.127 local terms energy: -75.469188 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 12.037 (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: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -290.060507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.060507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.194617 (E_RNA) where: Base-Base interactions energy: -211.355 where: short stacking energy: -91.171 Base-Backbone interact. energy: -0.052 local terms energy: -87.787144 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -284.319710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.319710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.485607 (E_RNA) where: Base-Base interactions energy: -210.921 where: short stacking energy: -90.897 Base-Backbone interact. energy: -0.003 local terms energy: -82.561748 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -276.065351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.065351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.308048 (E_RNA) where: Base-Base interactions energy: -203.414 where: short stacking energy: -82.489 Base-Backbone interact. energy: -0.156 local terms energy: -82.738027 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -3.253 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 10.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -268.549934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.549934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.197370 (E_RNA) where: Base-Base interactions energy: -198.379 where: short stacking energy: -77.306 Base-Backbone interact. energy: -0.011 local terms energy: -78.807357 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -246.883751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.883751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.734093 (E_RNA) where: Base-Base interactions energy: -180.940 where: short stacking energy: -74.929 Base-Backbone interact. energy: -0.001 local terms energy: -75.793533 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. 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: -244.793962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.793962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.243243 (E_RNA) where: Base-Base interactions energy: -180.659 where: short stacking energy: -73.936 Base-Backbone interact. energy: -0.014 local terms energy: -73.570432 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -252.439607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.439607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.782740 (E_RNA) where: Base-Base interactions energy: -184.511 where: short stacking energy: -74.499 Base-Backbone interact. energy: -0.004 local terms energy: -78.267893 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 10.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -228.776100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.776100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.311506 (E_RNA) where: Base-Base interactions energy: -163.632 where: short stacking energy: -71.009 Base-Backbone interact. energy: -0.061 local terms energy: -73.618147 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 8.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -241.033938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.033938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.801351 (E_RNA) where: Base-Base interactions energy: -168.839 where: short stacking energy: -68.967 Base-Backbone interact. energy: -0.027 local terms energy: -80.935764 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 8.767 (S_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: 42 Temperature: 1.350000 Total energy: -216.337834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.337834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.162652 (E_RNA) where: Base-Base interactions energy: -154.747 where: short stacking energy: -67.815 Base-Backbone interact. energy: -0.021 local terms energy: -70.394827 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 8.825 (S_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: 43 Temperature: 0.900000 Total energy: -283.048700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.048700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.302703 (E_RNA) where: Base-Base interactions energy: -207.348 where: short stacking energy: -86.398 Base-Backbone interact. energy: -0.038 local terms energy: -85.916659 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 10.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -284.322307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.322307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.132738 (E_RNA) where: Base-Base interactions energy: -209.247 where: short stacking energy: -86.160 Base-Backbone interact. energy: -0.044 local terms energy: -84.841265 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 9.810 (S_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: 43 Temperature: 1.000000 Total energy: -276.754572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.754572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.065866 (E_RNA) where: Base-Base interactions energy: -204.258 where: short stacking energy: -80.374 Base-Backbone interact. energy: -0.288 local terms energy: -82.519576 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -258.925171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.925171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.179054 (E_RNA) where: Base-Base interactions energy: -179.123 where: short stacking energy: -80.200 Base-Backbone interact. energy: -0.001 local terms energy: -89.055218 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -265.279321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.279321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.708980 (E_RNA) where: Base-Base interactions energy: -190.372 where: short stacking energy: -72.860 Base-Backbone interact. energy: -0.142 local terms energy: -85.195542 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 10.430 (S_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: 43 Temperature: 1.150000 Total energy: -254.008416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.008416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.059946 (E_RNA) where: Base-Base interactions energy: -184.276 where: short stacking energy: -76.284 Base-Backbone interact. energy: -0.013 local terms energy: -78.771600 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 9.052 (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: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -247.535004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.535004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.945897 (E_RNA) where: Base-Base interactions energy: -173.143 where: short stacking energy: -71.116 Base-Backbone interact. energy: -0.058 local terms energy: -84.744841 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -221.737679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.737679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.546523 (E_RNA) where: Base-Base interactions energy: -162.088 where: short stacking energy: -63.252 Base-Backbone interact. energy: -0.142 local terms energy: -68.315841 where: bonds (distance) C4'-P energy: -7.793 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -236.339660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.339660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.381139 (E_RNA) where: Base-Base interactions energy: -160.410 where: short stacking energy: -69.024 Base-Backbone interact. energy: -0.007 local terms energy: -84.964148 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 9.041 (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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -219.366918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.366918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.084650 (E_RNA) where: Base-Base interactions energy: -149.993 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.500 local terms energy: -79.591646 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 10.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -288.082825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.082825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.515144 (E_RNA) where: Base-Base interactions energy: -208.030 where: short stacking energy: -85.772 Base-Backbone interact. energy: -0.002 local terms energy: -89.483312 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -283.415881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.415881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.536041 (E_RNA) where: Base-Base interactions energy: -200.482 where: short stacking energy: -89.780 Base-Backbone interact. energy: -0.295 local terms energy: -91.758688 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -269.537141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.537141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.120977 (E_RNA) where: Base-Base interactions energy: -197.656 where: short stacking energy: -79.583 Base-Backbone interact. energy: -0.476 local terms energy: -81.988994 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 10.584 (S_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: 44 Temperature: 1.050000 Total energy: -257.607766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.607766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.985406 (E_RNA) where: Base-Base interactions energy: -187.954 where: short stacking energy: -81.476 Base-Backbone interact. energy: -0.240 local terms energy: -78.790608 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 9.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -256.522613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.522613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.400226 (E_RNA) where: Base-Base interactions energy: -188.132 where: short stacking energy: -78.672 Base-Backbone interact. energy: -0.039 local terms energy: -77.228660 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 8.878 (S_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: 44 Temperature: 1.150000 Total energy: -244.375541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.375541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.057205 (E_RNA) where: Base-Base interactions energy: -176.331 where: short stacking energy: -71.760 Base-Backbone interact. energy: -0.088 local terms energy: -77.637908 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 9.682 (S_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: 44 Temperature: 1.200000 Total energy: -233.111689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.111689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.471223 (E_RNA) where: Base-Base interactions energy: -167.250 where: short stacking energy: -73.974 Base-Backbone interact. energy: 0.130 local terms energy: -75.350928 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 9.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -241.846902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.846902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.398730 (E_RNA) where: Base-Base interactions energy: -177.494 where: short stacking energy: -79.426 Base-Backbone interact. energy: -0.034 local terms energy: -72.871056 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -228.740516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.740516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.579409 (E_RNA) where: Base-Base interactions energy: -164.980 where: short stacking energy: -68.980 Base-Backbone interact. energy: -0.344 local terms energy: -74.255102 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 10.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -231.580232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.580232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.641675 (E_RNA) where: Base-Base interactions energy: -167.765 where: short stacking energy: -81.927 Base-Backbone interact. energy: -0.002 local terms energy: -74.874402 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 11.061 (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: 45 Temperature: 0.900000 Total energy: -285.524751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.524751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.109355 (E_RNA) where: Base-Base interactions energy: -206.116 where: short stacking energy: -87.638 Base-Backbone interact. energy: -0.243 local terms energy: -87.750828 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 8.585 (S_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: 45 Temperature: 0.950000 Total energy: -276.751242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.751242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.048330 (E_RNA) where: Base-Base interactions energy: -205.627 where: short stacking energy: -82.000 Base-Backbone interact. energy: -0.018 local terms energy: -80.402895 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 9.297 (S_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: 45 Temperature: 1.000000 Total energy: -280.250223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.250223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.523155 (E_RNA) where: Base-Base interactions energy: -211.266 where: short stacking energy: -86.526 Base-Backbone interact. energy: -0.008 local terms energy: -78.249045 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 9.273 (S_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: 45 Temperature: 1.050000 Total energy: -265.816429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.816429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.004549 (E_RNA) where: Base-Base interactions energy: -192.025 where: short stacking energy: -76.016 Base-Backbone interact. energy: -0.023 local terms energy: -83.956367 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 10.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -256.205142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.205142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.917824 (E_RNA) where: Base-Base interactions energy: -177.866 where: short stacking energy: -76.411 Base-Backbone interact. energy: -0.076 local terms energy: -87.975828 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -250.038502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.038502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.384029 (E_RNA) where: Base-Base interactions energy: -170.703 where: short stacking energy: -74.017 Base-Backbone interact. energy: -0.002 local terms energy: -89.678752 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -233.457487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.457487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.582098 (E_RNA) where: Base-Base interactions energy: -172.549 where: short stacking energy: -69.968 Base-Backbone interact. energy: -0.003 local terms energy: -70.030299 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 9.125 (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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -227.539038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.539038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.726425 (E_RNA) where: Base-Base interactions energy: -158.687 where: short stacking energy: -63.191 Base-Backbone interact. energy: -0.228 local terms energy: -77.811727 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 9.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -240.837716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.837716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.099401 (E_RNA) where: Base-Base interactions energy: -173.359 where: short stacking energy: -62.129 Base-Backbone interact. energy: -0.168 local terms energy: -77.572200 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 10.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -234.760581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.760581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.534957 (E_RNA) where: Base-Base interactions energy: -169.229 where: short stacking energy: -75.115 Base-Backbone interact. energy: -0.002 local terms energy: -75.304134 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -283.007629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.007629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.156939 (E_RNA) where: Base-Base interactions energy: -208.225 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.113 local terms energy: -84.818779 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 10.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -277.832364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.832364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.499667 (E_RNA) where: Base-Base interactions energy: -203.336 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.732 local terms energy: -83.431443 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 9.667 (S_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: 46 Temperature: 1.000000 Total energy: -290.796989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.796989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.036766 (E_RNA) where: Base-Base interactions energy: -212.406 where: short stacking energy: -87.416 Base-Backbone interact. energy: -0.003 local terms energy: -87.627534 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -259.970244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.970244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.353882 (E_RNA) where: Base-Base interactions energy: -187.258 where: short stacking energy: -79.017 Base-Backbone interact. energy: -0.010 local terms energy: -81.086174 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 8.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -245.864811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.864811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.447261 (E_RNA) where: Base-Base interactions energy: -172.681 where: short stacking energy: -77.331 Base-Backbone interact. energy: -0.002 local terms energy: -84.764244 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 11.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -261.724181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.724181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.164612 (E_RNA) where: Base-Base interactions energy: -192.062 where: short stacking energy: -81.318 Base-Backbone interact. energy: -0.001 local terms energy: -79.101165 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -231.528393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.528393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.959670 (E_RNA) where: Base-Base interactions energy: -159.080 where: short stacking energy: -68.523 Base-Backbone interact. energy: -0.621 local terms energy: -81.258776 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -228.961256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.961256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.004130 (E_RNA) where: Base-Base interactions energy: -168.699 where: short stacking energy: -66.249 Base-Backbone interact. energy: 1.520 local terms energy: -71.825305 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -228.017943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.017943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.788971 (E_RNA) where: Base-Base interactions energy: -153.500 where: short stacking energy: -75.230 Base-Backbone interact. energy: -0.002 local terms energy: -84.286134 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -214.967036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.967036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.388641 (E_RNA) where: Base-Base interactions energy: -146.255 where: short stacking energy: -58.552 Base-Backbone interact. energy: -0.056 local terms energy: -78.077716 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -282.337006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.337006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.150547 (E_RNA) where: Base-Base interactions energy: -209.953 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.024 local terms energy: -82.173260 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 9.814 (S_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: 47 Temperature: 0.950000 Total energy: -290.931259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.931259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.738759 (E_RNA) where: Base-Base interactions energy: -213.273 where: short stacking energy: -85.811 Base-Backbone interact. energy: -0.122 local terms energy: -87.343393 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 9.807 (S_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: 47 Temperature: 1.000000 Total energy: -270.567339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.567339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.641297 (E_RNA) where: Base-Base interactions energy: -199.554 where: short stacking energy: -80.706 Base-Backbone interact. energy: -0.046 local terms energy: -80.041911 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 9.074 (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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -260.213265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.213265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.764536 (E_RNA) where: Base-Base interactions energy: -183.130 where: short stacking energy: -80.808 Base-Backbone interact. energy: -0.006 local terms energy: -85.628628 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 8.551 (S_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: 47 Temperature: 1.100000 Total energy: -247.689189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.689189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.097896 (E_RNA) where: Base-Base interactions energy: -187.618 where: short stacking energy: -76.433 Base-Backbone interact. energy: -0.003 local terms energy: -70.476533 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -237.631223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.631223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.819929 (E_RNA) where: Base-Base interactions energy: -166.426 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.627 local terms energy: -78.767658 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -238.792145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.792145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.263729 (E_RNA) where: Base-Base interactions energy: -166.696 where: short stacking energy: -72.417 Base-Backbone interact. energy: -0.000 local terms energy: -83.567187 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 11.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -235.924084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.924084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.111569 (E_RNA) where: Base-Base interactions energy: -171.715 where: short stacking energy: -74.181 Base-Backbone interact. energy: -0.049 local terms energy: -74.347085 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -8.955 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -235.858004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.858004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.123109 (E_RNA) where: Base-Base interactions energy: -168.043 where: short stacking energy: -64.830 Base-Backbone interact. energy: -0.000 local terms energy: -77.079864 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -225.680821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.680821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.949536 (E_RNA) where: Base-Base interactions energy: -158.976 where: short stacking energy: -57.482 Base-Backbone interact. energy: -0.204 local terms energy: -75.769699 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 9.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -271.238993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.238993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.961917 (E_RNA) where: Base-Base interactions energy: -199.651 where: short stacking energy: -75.886 Base-Backbone interact. energy: -0.685 local terms energy: -81.626297 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -276.221478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.221478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.170985 (E_RNA) where: Base-Base interactions energy: -204.719 where: short stacking energy: -86.120 Base-Backbone interact. energy: -0.169 local terms energy: -80.283252 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 8.950 (S_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: 48 Temperature: 1.000000 Total energy: -258.943730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.943730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.193219 (E_RNA) where: Base-Base interactions energy: -182.478 where: short stacking energy: -77.612 Base-Backbone interact. energy: -0.084 local terms energy: -86.630647 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -252.738314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.738314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.508554 (E_RNA) where: Base-Base interactions energy: -183.115 where: short stacking energy: -77.259 Base-Backbone interact. energy: -0.043 local terms energy: -79.350994 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -244.429262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.429262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.457596 (E_RNA) where: Base-Base interactions energy: -168.997 where: short stacking energy: -72.460 Base-Backbone interact. energy: 0.067 local terms energy: -86.527279 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 11.028 (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: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -242.152100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.152100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.296952 (E_RNA) where: Base-Base interactions energy: -169.064 where: short stacking energy: -71.096 Base-Backbone interact. energy: 0.725 local terms energy: -82.957698 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 9.145 (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: 48 Temperature: 1.200000 Total energy: -232.232983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.232983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.081707 (E_RNA) where: Base-Base interactions energy: -170.368 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.017 local terms energy: -70.697021 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -237.115293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.115293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.459569 (E_RNA) where: Base-Base interactions energy: -168.066 where: short stacking energy: -77.151 Base-Backbone interact. energy: -0.129 local terms energy: -79.265033 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 10.344 (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: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -225.436524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.436524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.846982 (E_RNA) where: Base-Base interactions energy: -159.981 where: short stacking energy: -60.591 Base-Backbone interact. energy: -0.012 local terms energy: -75.854915 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -232.859487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.859487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.666354 (E_RNA) where: Base-Base interactions energy: -163.604 where: short stacking energy: -62.586 Base-Backbone interact. energy: -0.002 local terms energy: -79.059884 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 9.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -273.169073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.169073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.018084 (E_RNA) where: Base-Base interactions energy: -209.205 where: short stacking energy: -85.912 Base-Backbone interact. energy: -0.054 local terms energy: -73.759206 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -4.013 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 9.849 (S_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: 49 Temperature: 0.950000 Total energy: -270.202244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.202244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.914521 (E_RNA) where: Base-Base interactions energy: -199.516 where: short stacking energy: -81.657 Base-Backbone interact. energy: -0.004 local terms energy: -80.395203 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -267.994731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.994731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.887700 (E_RNA) where: Base-Base interactions energy: -192.663 where: short stacking energy: -79.697 Base-Backbone interact. energy: -0.018 local terms energy: -84.207431 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -262.816288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.816288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.054863 (E_RNA) where: Base-Base interactions energy: -195.349 where: short stacking energy: -80.098 Base-Backbone interact. energy: -0.001 local terms energy: -77.704345 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -9.399 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 10.239 (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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -241.975176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.975176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.765990 (E_RNA) where: Base-Base interactions energy: -171.979 where: short stacking energy: -75.104 Base-Backbone interact. energy: -0.134 local terms energy: -79.653860 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -248.494876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.494876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.892083 (E_RNA) where: Base-Base interactions energy: -181.163 where: short stacking energy: -78.237 Base-Backbone interact. energy: -0.209 local terms energy: -76.520269 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -246.064266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.064266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.416572 (E_RNA) where: Base-Base interactions energy: -175.688 where: short stacking energy: -76.331 Base-Backbone interact. energy: -0.244 local terms energy: -78.484186 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -247.264911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.264911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.107865 (E_RNA) where: Base-Base interactions energy: -177.083 where: short stacking energy: -79.006 Base-Backbone interact. energy: -0.107 local terms energy: -78.918672 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -204.697087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.697087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.312663 (E_RNA) where: Base-Base interactions energy: -148.613 where: short stacking energy: -66.499 Base-Backbone interact. energy: -0.009 local terms energy: -63.690842 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -9.350 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -209.973842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.973842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.737876 (E_RNA) where: Base-Base interactions energy: -145.858 where: short stacking energy: -57.041 Base-Backbone interact. energy: -0.098 local terms energy: -72.782009 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -273.976875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.976875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.324200 (E_RNA) where: Base-Base interactions energy: -201.287 where: short stacking energy: -88.363 Base-Backbone interact. energy: -0.286 local terms energy: -81.750928 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -283.315759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.315759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.700128 (E_RNA) where: Base-Base interactions energy: -204.176 where: short stacking energy: -84.493 Base-Backbone interact. energy: -0.137 local terms energy: -88.387582 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -266.816676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.816676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.146849 (E_RNA) where: Base-Base interactions energy: -194.700 where: short stacking energy: -86.336 Base-Backbone interact. energy: -0.005 local terms energy: -81.441684 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 9.330 (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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -267.524615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.524615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.394183 (E_RNA) where: Base-Base interactions energy: -195.852 where: short stacking energy: -83.002 Base-Backbone interact. energy: -0.008 local terms energy: -80.534874 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -245.671493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.671493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.007995 (E_RNA) where: Base-Base interactions energy: -181.151 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.036 local terms energy: -74.820894 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 10.337 (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: 50 Temperature: 1.150000 Total energy: -235.167739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.167739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.060740 (E_RNA) where: Base-Base interactions energy: -161.789 where: short stacking energy: -76.230 Base-Backbone interact. energy: -0.004 local terms energy: -82.267643 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -245.648986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.648986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.441554 (E_RNA) where: Base-Base interactions energy: -172.368 where: short stacking energy: -81.768 Base-Backbone interact. energy: 0.105 local terms energy: -84.178247 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 10.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -247.062212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.062212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.799983 (E_RNA) where: Base-Base interactions energy: -172.036 where: short stacking energy: -72.074 Base-Backbone interact. energy: -0.183 local terms energy: -84.581814 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -214.664200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.664200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.686043 (E_RNA) where: Base-Base interactions energy: -155.054 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.034 local terms energy: -70.598178 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 11.022 (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: 50 Temperature: 1.350000 Total energy: -207.920104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.920104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.933370 (E_RNA) where: Base-Base interactions energy: -151.341 where: short stacking energy: -69.308 Base-Backbone interact. energy: -0.002 local terms energy: -65.589665 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 9.013 (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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -276.166366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.166366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.533353 (E_RNA) where: Base-Base interactions energy: -193.689 where: short stacking energy: -81.306 Base-Backbone interact. energy: 0.319 local terms energy: -92.163152 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -265.402431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.402431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.800272 (E_RNA) where: Base-Base interactions energy: -189.611 where: short stacking energy: -84.369 Base-Backbone interact. energy: -0.018 local terms energy: -85.171186 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 9.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -264.592004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.592004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.639012 (E_RNA) where: Base-Base interactions energy: -187.411 where: short stacking energy: -78.791 Base-Backbone interact. energy: -0.000 local terms energy: -87.228141 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 10.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -252.448603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.448603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.781022 (E_RNA) where: Base-Base interactions energy: -173.734 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.001 local terms energy: -88.046115 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -243.661870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.661870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.948380 (E_RNA) where: Base-Base interactions energy: -186.400 where: short stacking energy: -68.454 Base-Backbone interact. energy: -0.143 local terms energy: -67.405532 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -245.139168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.139168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.407514 (E_RNA) where: Base-Base interactions energy: -179.259 where: short stacking energy: -78.763 Base-Backbone interact. energy: -0.001 local terms energy: -77.147413 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 11.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -237.072844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.072844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.768381 (E_RNA) where: Base-Base interactions energy: -174.836 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.803 local terms energy: -71.128779 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 9.696 (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: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -237.942906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.942906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.988910 (E_RNA) where: Base-Base interactions energy: -172.630 where: short stacking energy: -71.277 Base-Backbone interact. energy: -0.253 local terms energy: -76.105725 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 11.046 (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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -236.721384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.721384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.517087 (E_RNA) where: Base-Base interactions energy: -168.584 where: short stacking energy: -59.420 Base-Backbone interact. energy: 0.619 local terms energy: -78.551237 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -180.002960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.002960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.471928 (E_RNA) where: Base-Base interactions energy: -118.565 where: short stacking energy: -47.942 Base-Backbone interact. energy: -0.111 local terms energy: -69.796346 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -282.234578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.234578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.889561 (E_RNA) where: Base-Base interactions energy: -202.674 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.019 local terms energy: -89.196576 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 9.655 (S_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: 52 Temperature: 0.950000 Total energy: -274.088897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.088897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.739836 (E_RNA) where: Base-Base interactions energy: -200.545 where: short stacking energy: -81.793 Base-Backbone interact. energy: -0.011 local terms energy: -83.183375 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 9.651 (S_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: 52 Temperature: 1.000000 Total energy: -273.482777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.482777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.036945 (E_RNA) where: Base-Base interactions energy: -199.378 where: short stacking energy: -81.361 Base-Backbone interact. energy: -0.064 local terms energy: -83.594187 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 9.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -269.359833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.359833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.086623 (E_RNA) where: Base-Base interactions energy: -201.826 where: short stacking energy: -81.201 Base-Backbone interact. energy: -0.000 local terms energy: -77.260739 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -254.853658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.853658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.008660 (E_RNA) where: Base-Base interactions energy: -188.577 where: short stacking energy: -80.641 Base-Backbone interact. energy: -0.173 local terms energy: -76.257975 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -245.709898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.709898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.404887 (E_RNA) where: Base-Base interactions energy: -167.856 where: short stacking energy: -65.870 Base-Backbone interact. energy: 0.083 local terms energy: -86.631632 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. 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: -247.504147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.504147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.938492 (E_RNA) where: Base-Base interactions energy: -185.149 where: short stacking energy: -75.803 Base-Backbone interact. energy: 1.682 local terms energy: -73.471697 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -231.090112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.090112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.620613 (E_RNA) where: Base-Base interactions energy: -160.583 where: short stacking energy: -69.868 Base-Backbone interact. energy: -0.009 local terms energy: -82.028974 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -225.885821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.885821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.800519 (E_RNA) where: Base-Base interactions energy: -160.251 where: short stacking energy: -71.506 Base-Backbone interact. energy: -0.265 local terms energy: -74.284798 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -200.424625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.424625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.071389 (E_RNA) where: Base-Base interactions energy: -146.509 where: short stacking energy: -57.542 Base-Backbone interact. energy: -0.062 local terms energy: -63.500434 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -275.949519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.949519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.471992 (E_RNA) where: Base-Base interactions energy: -201.887 where: short stacking energy: -81.629 Base-Backbone interact. energy: -0.007 local terms energy: -83.578232 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 9.522 (S_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: 53 Temperature: 0.950000 Total energy: -278.345852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.345852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.778702 (E_RNA) where: Base-Base interactions energy: -201.658 where: short stacking energy: -86.620 Base-Backbone interact. energy: -0.276 local terms energy: -85.844662 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 9.433 (S_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: 53 Temperature: 1.000000 Total energy: -267.784116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.784116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.961065 (E_RNA) where: Base-Base interactions energy: -195.037 where: short stacking energy: -79.914 Base-Backbone interact. energy: -0.052 local terms energy: -81.872257 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -262.380361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.380361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.205272 (E_RNA) where: Base-Base interactions energy: -186.998 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.280 local terms energy: -84.927019 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -248.378057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.378057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.884122 (E_RNA) where: Base-Base interactions energy: -176.922 where: short stacking energy: -75.672 Base-Backbone interact. energy: -0.070 local terms energy: -80.892230 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -260.824049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.824049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.723458 (E_RNA) where: Base-Base interactions energy: -183.986 where: short stacking energy: -74.066 Base-Backbone interact. energy: -0.003 local terms energy: -85.734411 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -237.225893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.225893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.940718 (E_RNA) where: Base-Base interactions energy: -166.453 where: short stacking energy: -66.986 Base-Backbone interact. energy: -0.690 local terms energy: -79.798266 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -244.025225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.025225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.298748 (E_RNA) where: Base-Base interactions energy: -186.646 where: short stacking energy: -82.457 Base-Backbone interact. energy: 0.067 local terms energy: -66.720315 where: bonds (distance) C4'-P energy: -6.466 bonds (distance) P-C4' energy: -11.424 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -235.741862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.741862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.323206 (E_RNA) where: Base-Base interactions energy: -162.419 where: short stacking energy: -71.800 Base-Backbone interact. energy: -0.248 local terms energy: -82.656187 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 9.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -191.968969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.968969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.926922 (E_RNA) where: Base-Base interactions energy: -127.352 where: short stacking energy: -50.523 Base-Backbone interact. energy: -0.271 local terms energy: -75.303439 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 10.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -285.572194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.572194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.450900 (E_RNA) where: Base-Base interactions energy: -211.425 where: short stacking energy: -93.966 Base-Backbone interact. energy: -0.004 local terms energy: -85.022153 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 10.879 (S_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: 54 Temperature: 0.950000 Total energy: -285.841979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.841979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.178104 (E_RNA) where: Base-Base interactions energy: -212.439 where: short stacking energy: -91.349 Base-Backbone interact. energy: 0.179 local terms energy: -82.917735 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 9.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -259.300572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.300572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.248378 (E_RNA) where: Base-Base interactions energy: -182.127 where: short stacking energy: -81.629 Base-Backbone interact. energy: -0.184 local terms energy: -85.938086 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -261.026226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.026226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.453892 (E_RNA) where: Base-Base interactions energy: -182.639 where: short stacking energy: -78.006 Base-Backbone interact. energy: 1.384 local terms energy: -88.199073 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 8.428 (S_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: 54 Temperature: 1.100000 Total energy: -250.527705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.527705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.613392 (E_RNA) where: Base-Base interactions energy: -180.095 where: short stacking energy: -74.285 Base-Backbone interact. energy: -0.072 local terms energy: -80.446354 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 10.086 (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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -228.461891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.461891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.339025 (E_RNA) where: Base-Base interactions energy: -164.414 where: short stacking energy: -65.073 Base-Backbone interact. energy: -0.301 local terms energy: -73.623749 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -250.955813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.955813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.035865 (E_RNA) where: Base-Base interactions energy: -181.543 where: short stacking energy: -77.328 Base-Backbone interact. energy: -0.001 local terms energy: -78.492331 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -234.609673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.609673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.471800 (E_RNA) where: Base-Base interactions energy: -170.283 where: short stacking energy: -71.112 Base-Backbone interact. energy: -0.049 local terms energy: -73.140597 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 8.862 (S_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: 54 Temperature: 1.300000 Total energy: -232.963833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.963833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.625613 (E_RNA) where: Base-Base interactions energy: -166.720 where: short stacking energy: -64.425 Base-Backbone interact. energy: -0.013 local terms energy: -76.893013 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 10.662 (S_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: 54 Temperature: 1.350000 Total energy: -222.458101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.458101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.715393 (E_RNA) where: Base-Base interactions energy: -151.234 where: short stacking energy: -60.811 Base-Backbone interact. energy: -0.071 local terms energy: -80.410481 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 9.257 (S_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: 55 Temperature: 0.900000 Total energy: -280.136313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.136313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.720636 (E_RNA) where: Base-Base interactions energy: -205.273 where: short stacking energy: -85.937 Base-Backbone interact. energy: -0.034 local terms energy: -85.413562 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 10.584 (S_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: 55 Temperature: 0.950000 Total energy: -279.088437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.088437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.594832 (E_RNA) where: Base-Base interactions energy: -206.047 where: short stacking energy: -88.654 Base-Backbone interact. energy: -0.021 local terms energy: -82.526538 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. 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: -264.769745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.769745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.704028 (E_RNA) where: Base-Base interactions energy: -188.816 where: short stacking energy: -81.697 Base-Backbone interact. energy: -0.002 local terms energy: -84.885831 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -260.829853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.829853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.551199 (E_RNA) where: Base-Base interactions energy: -185.203 where: short stacking energy: -75.477 Base-Backbone interact. energy: -1.005 local terms energy: -84.342876 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 9.721 (S_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: 55 Temperature: 1.100000 Total energy: -269.492887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.492887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.145854 (E_RNA) where: Base-Base interactions energy: -196.914 where: short stacking energy: -82.082 Base-Backbone interact. energy: 0.330 local terms energy: -82.561551 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -249.528046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.528046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.178248 (E_RNA) where: Base-Base interactions energy: -184.689 where: short stacking energy: -80.119 Base-Backbone interact. energy: -0.005 local terms energy: -75.484504 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 10.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -214.286486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.286486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.114525 (E_RNA) where: Base-Base interactions energy: -146.716 where: short stacking energy: -62.818 Base-Backbone interact. energy: 0.461 local terms energy: -77.859146 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -217.083812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.083812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.306231 (E_RNA) where: Base-Base interactions energy: -155.071 where: short stacking energy: -65.676 Base-Backbone interact. energy: -0.331 local terms energy: -71.904409 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -216.891515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.891515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.179885 (E_RNA) where: Base-Base interactions energy: -156.197 where: short stacking energy: -70.015 Base-Backbone interact. energy: 0.053 local terms energy: -71.035435 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 10.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -218.453843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.453843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.972919 (E_RNA) where: Base-Base interactions energy: -152.131 where: short stacking energy: -55.785 Base-Backbone interact. energy: -0.005 local terms energy: -75.836087 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 9.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -284.518956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.518956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.330815 (E_RNA) where: Base-Base interactions energy: -204.917 where: short stacking energy: -85.030 Base-Backbone interact. energy: -0.003 local terms energy: -89.410024 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 9.812 (S_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: 56 Temperature: 0.950000 Total energy: -281.311050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.311050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.796736 (E_RNA) where: Base-Base interactions energy: -199.332 where: short stacking energy: -85.761 Base-Backbone interact. energy: -0.014 local terms energy: -92.450253 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -256.178291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.178291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.653167 (E_RNA) where: Base-Base interactions energy: -179.694 where: short stacking energy: -81.398 Base-Backbone interact. energy: -0.290 local terms energy: -85.669509 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. 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: -252.669576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.669576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.018662 (E_RNA) where: Base-Base interactions energy: -184.985 where: short stacking energy: -76.071 Base-Backbone interact. energy: -0.244 local terms energy: -75.789539 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -249.077238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.077238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.885727 (E_RNA) where: Base-Base interactions energy: -179.793 where: short stacking energy: -71.781 Base-Backbone interact. energy: -0.000 local terms energy: -79.092126 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 9.808 (S_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: 56 Temperature: 1.150000 Total energy: -248.620193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.620193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.006299 (E_RNA) where: Base-Base interactions energy: -178.069 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.006 local terms energy: -80.932013 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 10.386 (S_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: 56 Temperature: 1.200000 Total energy: -240.218173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.218173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.101052 (E_RNA) where: Base-Base interactions energy: -170.568 where: short stacking energy: -68.032 Base-Backbone interact. energy: -0.039 local terms energy: -79.494196 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 9.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -240.939260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.939260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.977051 (E_RNA) where: Base-Base interactions energy: -174.492 where: short stacking energy: -74.971 Base-Backbone interact. energy: -0.065 local terms energy: -75.419753 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -216.134035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.134035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.764954 (E_RNA) where: Base-Base interactions energy: -149.947 where: short stacking energy: -66.267 Base-Backbone interact. energy: -0.003 local terms energy: -76.815268 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -221.445560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.445560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.947368 (E_RNA) where: Base-Base interactions energy: -151.897 where: short stacking energy: -60.481 Base-Backbone interact. energy: -0.001 local terms energy: -79.049195 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 9.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -282.829824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.829824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.826954 (E_RNA) where: Base-Base interactions energy: -206.707 where: short stacking energy: -87.954 Base-Backbone interact. energy: -0.091 local terms energy: -85.029738 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 8.997 (S_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: 57 Temperature: 0.950000 Total energy: -266.348321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.348321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.105618 (E_RNA) where: Base-Base interactions energy: -182.987 where: short stacking energy: -88.485 Base-Backbone interact. energy: -0.005 local terms energy: -92.113843 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -268.012008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.012008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.510813 (E_RNA) where: Base-Base interactions energy: -189.444 where: short stacking energy: -77.012 Base-Backbone interact. energy: -0.037 local terms energy: -88.029961 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -259.867126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.867126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.486398 (E_RNA) where: Base-Base interactions energy: -184.767 where: short stacking energy: -75.979 Base-Backbone interact. energy: -0.016 local terms energy: -84.703853 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 9.619 (S_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: 57 Temperature: 1.100000 Total energy: -248.162756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.162756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.151402 (E_RNA) where: Base-Base interactions energy: -179.548 where: short stacking energy: -74.882 Base-Backbone interact. energy: -0.021 local terms energy: -79.582364 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 10.989 (S_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: 57 Temperature: 1.150000 Total energy: -248.411309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.411309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.786510 (E_RNA) where: Base-Base interactions energy: -178.758 where: short stacking energy: -82.587 Base-Backbone interact. energy: -0.005 local terms energy: -80.023653 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 10.375 (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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -236.021529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.021529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.249813 (E_RNA) where: Base-Base interactions energy: -168.664 where: short stacking energy: -80.211 Base-Backbone interact. energy: -0.001 local terms energy: -76.584890 where: bonds (distance) C4'-P energy: -6.764 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 9.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -236.462557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.462557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.432896 (E_RNA) where: Base-Base interactions energy: -171.665 where: short stacking energy: -76.425 Base-Backbone interact. energy: -0.004 local terms energy: -73.763158 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -227.361296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.361296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.209050 (E_RNA) where: Base-Base interactions energy: -161.127 where: short stacking energy: -68.659 Base-Backbone interact. energy: -0.018 local terms energy: -76.063421 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -218.528966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.528966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.097540 (E_RNA) where: Base-Base interactions energy: -151.071 where: short stacking energy: -61.326 Base-Backbone interact. energy: -0.014 local terms energy: -77.011666 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -289.457808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.457808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.789495 (E_RNA) where: Base-Base interactions energy: -209.147 where: short stacking energy: -88.625 Base-Backbone interact. energy: -0.007 local terms energy: -89.635208 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -267.607693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.607693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.918529 (E_RNA) where: Base-Base interactions energy: -185.963 where: short stacking energy: -87.664 Base-Backbone interact. energy: -0.016 local terms energy: -90.939331 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -266.094720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.094720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.657011 (E_RNA) where: Base-Base interactions energy: -178.308 where: short stacking energy: -78.700 Base-Backbone interact. energy: -0.001 local terms energy: -96.347784 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -262.613765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.613765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.022958 (E_RNA) where: Base-Base interactions energy: -187.624 where: short stacking energy: -80.176 Base-Backbone interact. energy: 0.300 local terms energy: -84.698781 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -243.004483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.004483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.476696 (E_RNA) where: Base-Base interactions energy: -171.861 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.275 local terms energy: -81.340612 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 10.472 (S_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: 58 Temperature: 1.150000 Total energy: -256.538058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.538058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.383166 (E_RNA) where: Base-Base interactions energy: -186.560 where: short stacking energy: -84.522 Base-Backbone interact. energy: -0.002 local terms energy: -78.821239 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -247.102907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.102907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.096076 (E_RNA) where: Base-Base interactions energy: -175.497 where: short stacking energy: -68.877 Base-Backbone interact. energy: -0.011 local terms energy: -82.588749 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 10.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -235.547423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.547423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.336818 (E_RNA) where: Base-Base interactions energy: -168.164 where: short stacking energy: -70.603 Base-Backbone interact. energy: -0.005 local terms energy: -78.167899 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 10.789 (S_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: 58 Temperature: 1.300000 Total energy: -234.785120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.785120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.023669 (E_RNA) where: Base-Base interactions energy: -165.139 where: short stacking energy: -69.111 Base-Backbone interact. energy: -0.004 local terms energy: -78.879766 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -234.459903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.459903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.539092 (E_RNA) where: Base-Base interactions energy: -166.308 where: short stacking energy: -72.733 Base-Backbone interact. energy: 0.946 local terms energy: -79.177262 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 10.079 (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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -287.261927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.261927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.528727 (E_RNA) where: Base-Base interactions energy: -204.350 where: short stacking energy: -87.280 Base-Backbone interact. energy: -0.003 local terms energy: -92.176069 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -262.522368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.522368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.162636 (E_RNA) where: Base-Base interactions energy: -180.806 where: short stacking energy: -78.610 Base-Backbone interact. energy: -0.004 local terms energy: -90.352803 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -253.873890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.873890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.717413 (E_RNA) where: Base-Base interactions energy: -180.715 where: short stacking energy: -87.530 Base-Backbone interact. energy: 0.928 local terms energy: -82.930625 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -246.533519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.533519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.974770 (E_RNA) where: Base-Base interactions energy: -180.282 where: short stacking energy: -76.105 Base-Backbone interact. energy: -0.587 local terms energy: -76.105415 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 10.441 (S_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: 59 Temperature: 1.100000 Total energy: -260.330551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.330551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.594071 (E_RNA) where: Base-Base interactions energy: -187.146 where: short stacking energy: -76.367 Base-Backbone interact. energy: -0.002 local terms energy: -81.446470 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -260.008363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.008363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.924429 (E_RNA) where: Base-Base interactions energy: -185.850 where: short stacking energy: -80.414 Base-Backbone interact. energy: -0.085 local terms energy: -82.990080 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -239.739649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.739649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.032525 (E_RNA) where: Base-Base interactions energy: -177.060 where: short stacking energy: -77.138 Base-Backbone interact. energy: -0.011 local terms energy: -71.961530 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 9.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -240.165156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.165156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.587716 (E_RNA) where: Base-Base interactions energy: -172.494 where: short stacking energy: -72.761 Base-Backbone interact. energy: -0.170 local terms energy: -77.923470 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 10.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -217.355063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.355063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.609743 (E_RNA) where: Base-Base interactions energy: -162.793 where: short stacking energy: -66.739 Base-Backbone interact. energy: 0.643 local terms energy: -64.458933 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -222.127854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.127854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.083877 (E_RNA) where: Base-Base interactions energy: -157.054 where: short stacking energy: -64.566 Base-Backbone interact. energy: -0.143 local terms energy: -73.887270 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 8.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -285.210199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.210199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.115834 (E_RNA) where: Base-Base interactions energy: -207.053 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.489 local terms energy: -87.573903 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 9.906 (S_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: 60 Temperature: 0.950000 Total energy: -269.467757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.467757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.552616 (E_RNA) where: Base-Base interactions energy: -196.408 where: short stacking energy: -76.218 Base-Backbone interact. energy: -0.001 local terms energy: -83.143343 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 10.085 (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: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -266.676584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.676584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.770973 (E_RNA) where: Base-Base interactions energy: -184.360 where: short stacking energy: -81.468 Base-Backbone interact. energy: 0.122 local terms energy: -92.532858 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 10.094 (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: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -255.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.203598 (E_RNA) where: Base-Base interactions energy: -189.477 where: short stacking energy: -72.447 Base-Backbone interact. energy: -0.037 local terms energy: -74.689478 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 8.790 (S_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: 60 Temperature: 1.100000 Total energy: -249.332489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.332489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.341749 (E_RNA) where: Base-Base interactions energy: -167.388 where: short stacking energy: -72.260 Base-Backbone interact. energy: -0.105 local terms energy: -90.849037 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 9.009 (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: 60 Temperature: 1.150000 Total energy: -250.253722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.253722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.475222 (E_RNA) where: Base-Base interactions energy: -185.244 where: short stacking energy: -82.431 Base-Backbone interact. energy: -0.001 local terms energy: -73.230685 where: bonds (distance) C4'-P energy: -8.776 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 8.221 (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: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -238.660785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.660785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.579391 (E_RNA) where: Base-Base interactions energy: -172.837 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.170 local terms energy: -74.572075 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -239.890626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.890626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.500593 (E_RNA) where: Base-Base interactions energy: -169.150 where: short stacking energy: -74.998 Base-Backbone interact. energy: -0.432 local terms energy: -81.918627 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 11.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -229.021545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.021545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.007211 (E_RNA) where: Base-Base interactions energy: -154.090 where: short stacking energy: -66.720 Base-Backbone interact. energy: -0.073 local terms energy: -83.843598 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -197.197776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.197776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.556446 (E_RNA) where: Base-Base interactions energy: -147.973 where: short stacking energy: -67.514 Base-Backbone interact. energy: -0.065 local terms energy: -57.518711 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -4.999 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -291.754110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.754110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.596445 (E_RNA) where: Base-Base interactions energy: -213.245 where: short stacking energy: -87.613 Base-Backbone interact. energy: -0.018 local terms energy: -87.333358 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -270.278045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.278045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.373370 (E_RNA) where: Base-Base interactions energy: -184.593 where: short stacking energy: -81.059 Base-Backbone interact. energy: -0.003 local terms energy: -93.777790 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -263.754934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.754934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.303492 (E_RNA) where: Base-Base interactions energy: -193.643 where: short stacking energy: -81.996 Base-Backbone interact. energy: -0.008 local terms energy: -79.652432 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -257.122222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.122222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.464967 (E_RNA) where: Base-Base interactions energy: -180.175 where: short stacking energy: -78.397 Base-Backbone interact. energy: -0.067 local terms energy: -86.223068 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 9.343 (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: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -251.990924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.990924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.145618 (E_RNA) where: Base-Base interactions energy: -176.659 where: short stacking energy: -79.943 Base-Backbone interact. energy: -0.016 local terms energy: -86.470849 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 11.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -243.949428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.949428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.364284 (E_RNA) where: Base-Base interactions energy: -180.695 where: short stacking energy: -71.550 Base-Backbone interact. energy: -0.004 local terms energy: -72.665656 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -249.942227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.942227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.078904 (E_RNA) where: Base-Base interactions energy: -181.085 where: short stacking energy: -83.523 Base-Backbone interact. energy: -0.013 local terms energy: -78.980098 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 10.137 (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: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -228.564963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.564963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.966692 (E_RNA) where: Base-Base interactions energy: -158.150 where: short stacking energy: -76.966 Base-Backbone interact. energy: -0.117 local terms energy: -79.699472 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -221.589094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.589094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.762770 (E_RNA) where: Base-Base interactions energy: -160.254 where: short stacking energy: -66.039 Base-Backbone interact. energy: -0.002 local terms energy: -70.507359 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -1.500 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -227.342994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.342994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.795739 (E_RNA) where: Base-Base interactions energy: -165.099 where: short stacking energy: -66.987 Base-Backbone interact. energy: 0.140 local terms energy: -71.836548 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -286.126600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.126600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.678605 (E_RNA) where: Base-Base interactions energy: -213.566 where: short stacking energy: -88.383 Base-Backbone interact. energy: -0.011 local terms energy: -82.101590 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 9.552 (S_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: 62 Temperature: 0.950000 Total energy: -278.283240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.283240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.639661 (E_RNA) where: Base-Base interactions energy: -201.604 where: short stacking energy: -85.065 Base-Backbone interact. energy: -0.044 local terms energy: -85.991636 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -269.326839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.326839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.082829 (E_RNA) where: Base-Base interactions energy: -196.508 where: short stacking energy: -84.762 Base-Backbone interact. energy: -0.467 local terms energy: -84.107575 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 11.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -260.909448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.909448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.950586 (E_RNA) where: Base-Base interactions energy: -181.769 where: short stacking energy: -72.856 Base-Backbone interact. energy: -0.014 local terms energy: -89.167029 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 10.041 (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: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -255.376041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.376041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.311383 (E_RNA) where: Base-Base interactions energy: -175.745 where: short stacking energy: -79.142 Base-Backbone interact. energy: -0.001 local terms energy: -89.565449 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -247.710867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.710867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.800153 (E_RNA) where: Base-Base interactions energy: -176.400 where: short stacking energy: -78.098 Base-Backbone interact. energy: 0.181 local terms energy: -80.581146 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 9.089 (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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -244.035492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.035492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.588799 (E_RNA) where: Base-Base interactions energy: -172.462 where: short stacking energy: -70.491 Base-Backbone interact. energy: -0.024 local terms energy: -80.102427 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 8.553 (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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -236.226161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.226161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.966166 (E_RNA) where: Base-Base interactions energy: -162.320 where: short stacking energy: -64.260 Base-Backbone interact. energy: -0.003 local terms energy: -83.643561 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -227.999645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.999645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.065021 (E_RNA) where: Base-Base interactions energy: -165.195 where: short stacking energy: -75.394 Base-Backbone interact. energy: -0.159 local terms energy: -71.711427 where: bonds (distance) C4'-P energy: -8.116 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 9.065 (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: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -212.568040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.568040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.187136 (E_RNA) where: Base-Base interactions energy: -157.470 where: short stacking energy: -60.170 Base-Backbone interact. energy: -0.027 local terms energy: -66.689986 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 11.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -289.820331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.820331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.949908 (E_RNA) where: Base-Base interactions energy: -208.264 where: short stacking energy: -90.231 Base-Backbone interact. energy: -0.105 local terms energy: -90.580312 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -275.148153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.148153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.986395 (E_RNA) where: Base-Base interactions energy: -199.586 where: short stacking energy: -81.149 Base-Backbone interact. energy: -0.045 local terms energy: -84.355382 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -269.352989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.352989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.358620 (E_RNA) where: Base-Base interactions energy: -201.417 where: short stacking energy: -79.963 Base-Backbone interact. energy: -0.047 local terms energy: -76.894662 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 9.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -252.076533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.076533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.054866 (E_RNA) where: Base-Base interactions energy: -177.507 where: short stacking energy: -73.927 Base-Backbone interact. energy: -0.387 local terms energy: -83.160780 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 8.978 (S_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: 63 Temperature: 1.100000 Total energy: -269.063455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.063455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.091426 (E_RNA) where: Base-Base interactions energy: -199.425 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.005 local terms energy: -78.662200 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 9.028 (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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -239.802843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.802843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.280539 (E_RNA) where: Base-Base interactions energy: -169.846 where: short stacking energy: -71.311 Base-Backbone interact. energy: -0.005 local terms energy: -82.429392 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 12.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -238.455865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.455865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.867521 (E_RNA) where: Base-Base interactions energy: -175.098 where: short stacking energy: -76.428 Base-Backbone interact. energy: -0.051 local terms energy: -72.718538 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -219.561868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.561868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.768856 (E_RNA) where: Base-Base interactions energy: -151.082 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.003 local terms energy: -76.683897 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 8.207 (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: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -239.701663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.701663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.252537 (E_RNA) where: Base-Base interactions energy: -181.474 where: short stacking energy: -74.638 Base-Backbone interact. energy: -0.039 local terms energy: -69.739647 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 11.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -223.464635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.464635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.043861 (E_RNA) where: Base-Base interactions energy: -161.548 where: short stacking energy: -62.392 Base-Backbone interact. energy: -0.000 local terms energy: -71.495469 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -7.364 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -289.383336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.383336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.443869 (E_RNA) where: Base-Base interactions energy: -212.932 where: short stacking energy: -89.482 Base-Backbone interact. energy: -0.595 local terms energy: -85.916721 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 10.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -264.240277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.240277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.871657 (E_RNA) where: Base-Base interactions energy: -188.747 where: short stacking energy: -79.850 Base-Backbone interact. energy: -0.008 local terms energy: -85.116822 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -269.556692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.556692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.007973 (E_RNA) where: Base-Base interactions energy: -191.839 where: short stacking energy: -79.958 Base-Backbone interact. energy: -0.003 local terms energy: -86.166105 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 8.451 (S_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: 64 Temperature: 1.050000 Total energy: -258.881733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.881733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.932720 (E_RNA) where: Base-Base interactions energy: -179.619 where: short stacking energy: -74.448 Base-Backbone interact. energy: -0.586 local terms energy: -89.727598 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -251.554260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.554260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.669337 (E_RNA) where: Base-Base interactions energy: -180.182 where: short stacking energy: -81.255 Base-Backbone interact. energy: -0.001 local terms energy: -80.486245 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 9.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -252.089810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.089810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.961950 (E_RNA) where: Base-Base interactions energy: -180.452 where: short stacking energy: -74.630 Base-Backbone interact. energy: -0.001 local terms energy: -81.508101 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -247.875904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.875904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.479008 (E_RNA) where: Base-Base interactions energy: -182.412 where: short stacking energy: -71.819 Base-Backbone interact. energy: -0.633 local terms energy: -75.434115 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 10.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -245.533230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.533230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.119980 (E_RNA) where: Base-Base interactions energy: -174.549 where: short stacking energy: -64.634 Base-Backbone interact. energy: -0.008 local terms energy: -79.562425 where: bonds (distance) C4'-P energy: -9.512 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -212.689754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.689754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.661787 (E_RNA) where: Base-Base interactions energy: -142.715 where: short stacking energy: -63.434 Base-Backbone interact. energy: -0.008 local terms energy: -78.939265 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -240.548046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.548046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.606919 (E_RNA) where: Base-Base interactions energy: -177.607 where: short stacking energy: -74.816 Base-Backbone interact. energy: -0.027 local terms energy: -71.973391 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 9.059 (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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -286.124225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.124225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.577920 (E_RNA) where: Base-Base interactions energy: -206.306 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.910 local terms energy: -88.361954 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 9.454 (S_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: 65 Temperature: 0.950000 Total energy: -269.789927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.789927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.517520 (E_RNA) where: Base-Base interactions energy: -201.548 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.282 local terms energy: -77.687350 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 9.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -247.417077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.417077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.948189 (E_RNA) where: Base-Base interactions energy: -185.829 where: short stacking energy: -74.843 Base-Backbone interact. energy: -0.018 local terms energy: -72.100846 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 10.531 (S_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: 65 Temperature: 1.050000 Total energy: -258.808045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.808045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.131113 (E_RNA) where: Base-Base interactions energy: -185.726 where: short stacking energy: -77.338 Base-Backbone interact. energy: -0.677 local terms energy: -81.728289 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 9.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -261.658273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.658273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.781042 (E_RNA) where: Base-Base interactions energy: -179.084 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.003 local terms energy: -92.694592 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 10.123 (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: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -251.773806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.773806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.107647 (E_RNA) where: Base-Base interactions energy: -179.157 where: short stacking energy: -83.616 Base-Backbone interact. energy: -0.000 local terms energy: -80.949725 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -234.396174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.396174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.787005 (E_RNA) where: Base-Base interactions energy: -174.238 where: short stacking energy: -69.445 Base-Backbone interact. energy: -0.094 local terms energy: -68.454782 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -231.001619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.001619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.819640 (E_RNA) where: Base-Base interactions energy: -161.356 where: short stacking energy: -69.230 Base-Backbone interact. energy: -0.680 local terms energy: -80.784150 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 11.818 (S_DIST_RNA) chem. 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: -213.364081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.364081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.114432 (E_RNA) where: Base-Base interactions energy: -148.614 where: short stacking energy: -56.601 Base-Backbone interact. energy: -0.003 local terms energy: -75.497961 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -227.572484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.572484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.476721 (E_RNA) where: Base-Base interactions energy: -168.761 where: short stacking energy: -70.796 Base-Backbone interact. energy: -0.053 local terms energy: -68.662426 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 9.904 (S_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: -291.860166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.860166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.462748 (E_RNA) where: Base-Base interactions energy: -207.672 where: short stacking energy: -87.115 Base-Backbone interact. energy: -0.223 local terms energy: -93.567966 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -275.530373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.530373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.555740 (E_RNA) where: Base-Base interactions energy: -198.170 where: short stacking energy: -86.353 Base-Backbone interact. energy: -0.177 local terms energy: -88.207839 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 11.025 (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: 66 Temperature: 1.000000 Total energy: -253.455227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.455227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.743486 (E_RNA) where: Base-Base interactions energy: -175.791 where: short stacking energy: -73.934 Base-Backbone interact. energy: -0.422 local terms energy: -88.529665 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 11.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -251.394116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.394116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.999623 (E_RNA) where: Base-Base interactions energy: -179.225 where: short stacking energy: -75.454 Base-Backbone interact. energy: -0.049 local terms energy: -81.725803 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 9.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -251.051004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.051004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.525638 (E_RNA) where: Base-Base interactions energy: -169.479 where: short stacking energy: -67.332 Base-Backbone interact. energy: -0.078 local terms energy: -89.968977 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -256.021593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.021593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.556030 (E_RNA) where: Base-Base interactions energy: -179.346 where: short stacking energy: -76.368 Base-Backbone interact. energy: -0.122 local terms energy: -86.088183 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 9.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -245.951319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.951319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.147506 (E_RNA) where: Base-Base interactions energy: -169.927 where: short stacking energy: -74.682 Base-Backbone interact. energy: -0.000 local terms energy: -85.220817 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 9.196 (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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -232.371259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.371259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.009821 (E_RNA) where: Base-Base interactions energy: -161.368 where: short stacking energy: -74.578 Base-Backbone interact. energy: -0.005 local terms energy: -80.636851 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -212.549875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.549875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.441597 (E_RNA) where: Base-Base interactions energy: -148.183 where: short stacking energy: -56.815 Base-Backbone interact. energy: -0.607 local terms energy: -74.651282 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -9.906 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 10.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -223.801113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.801113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.104982 (E_RNA) where: Base-Base interactions energy: -160.854 where: short stacking energy: -62.504 Base-Backbone interact. energy: -0.010 local terms energy: -71.241700 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 8.304 (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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -284.121676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.121676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.035800 (E_RNA) where: Base-Base interactions energy: -206.710 where: short stacking energy: -83.855 Base-Backbone interact. energy: -0.104 local terms energy: -88.222241 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 10.914 (S_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: -277.257645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.257645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.027444 (E_RNA) where: Base-Base interactions energy: -199.576 where: short stacking energy: -83.747 Base-Backbone interact. energy: -0.617 local terms energy: -86.834185 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 9.770 (S_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: 67 Temperature: 1.000000 Total energy: -267.854108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.854108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.894973 (E_RNA) where: Base-Base interactions energy: -189.958 where: short stacking energy: -83.471 Base-Backbone interact. energy: -0.107 local terms energy: -87.829315 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 10.041 (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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -241.998824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.998824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.829301 (E_RNA) where: Base-Base interactions energy: -172.522 where: short stacking energy: -75.560 Base-Backbone interact. energy: -0.330 local terms energy: -78.977189 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -255.314525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.314525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.149533 (E_RNA) where: Base-Base interactions energy: -183.026 where: short stacking energy: -71.752 Base-Backbone interact. energy: -0.046 local terms energy: -82.078303 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -244.827678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.827678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.735813 (E_RNA) where: Base-Base interactions energy: -171.212 where: short stacking energy: -61.282 Base-Backbone interact. energy: -0.080 local terms energy: -82.443804 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -253.503045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.503045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.382965 (E_RNA) where: Base-Base interactions energy: -186.964 where: short stacking energy: -76.111 Base-Backbone interact. energy: -0.102 local terms energy: -77.316818 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -3.517 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 10.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -215.269994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.269994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.261045 (E_RNA) where: Base-Base interactions energy: -160.280 where: short stacking energy: -64.512 Base-Backbone interact. energy: 0.036 local terms energy: -65.017365 where: bonds (distance) C4'-P energy: -4.191 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -226.942757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.942757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.040789 (E_RNA) where: Base-Base interactions energy: -158.446 where: short stacking energy: -67.249 Base-Backbone interact. energy: -0.094 local terms energy: -79.500055 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 11.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -225.552150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.552150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.360473 (E_RNA) where: Base-Base interactions energy: -158.816 where: short stacking energy: -66.628 Base-Backbone interact. energy: -0.012 local terms energy: -75.532750 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 8.808 (S_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: 68 Temperature: 0.900000 Total energy: -276.173041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.173041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.116135 (E_RNA) where: Base-Base interactions energy: -203.057 where: short stacking energy: -85.897 Base-Backbone interact. energy: -0.003 local terms energy: -82.055614 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: 8.943 (S_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: 68 Temperature: 0.950000 Total energy: -288.478043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.478043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.229954 (E_RNA) where: Base-Base interactions energy: -213.009 where: short stacking energy: -90.038 Base-Backbone interact. energy: -0.012 local terms energy: -85.208161 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 9.752 (S_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: 68 Temperature: 1.000000 Total energy: -249.280085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.280085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.736005 (E_RNA) where: Base-Base interactions energy: -181.581 where: short stacking energy: -67.314 Base-Backbone interact. energy: -0.666 local terms energy: -74.489280 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -257.848854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.848854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.611688 (E_RNA) where: Base-Base interactions energy: -181.598 where: short stacking energy: -78.087 Base-Backbone interact. energy: -0.001 local terms energy: -85.012851 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -252.717697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.717697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.537086 (E_RNA) where: Base-Base interactions energy: -181.970 where: short stacking energy: -75.664 Base-Backbone interact. energy: -0.086 local terms energy: -79.481729 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -250.951029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.951029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.138704 (E_RNA) where: Base-Base interactions energy: -173.610 where: short stacking energy: -80.407 Base-Backbone interact. energy: -0.003 local terms energy: -86.525927 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -239.674632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.674632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.687013 (E_RNA) where: Base-Base interactions energy: -178.122 where: short stacking energy: -70.373 Base-Backbone interact. energy: -0.004 local terms energy: -69.561016 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -233.019241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.019241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.624416 (E_RNA) where: Base-Base interactions energy: -162.811 where: short stacking energy: -63.966 Base-Backbone interact. energy: -0.191 local terms energy: -79.622594 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -229.348411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.348411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.979528 (E_RNA) where: Base-Base interactions energy: -163.094 where: short stacking energy: -65.655 Base-Backbone interact. energy: -0.159 local terms energy: -76.726132 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -219.570481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.570481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.730893 (E_RNA) where: Base-Base interactions energy: -156.422 where: short stacking energy: -73.141 Base-Backbone interact. energy: -0.001 local terms energy: -72.308356 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -275.091813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.091813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.603362 (E_RNA) where: Base-Base interactions energy: -195.118 where: short stacking energy: -85.983 Base-Backbone interact. energy: -0.017 local terms energy: -89.469289 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 9.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -269.259811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.259811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.822999 (E_RNA) where: Base-Base interactions energy: -182.106 where: short stacking energy: -75.771 Base-Backbone interact. energy: -0.001 local terms energy: -96.716545 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -265.318216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.318216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.950447 (E_RNA) where: Base-Base interactions energy: -186.900 where: short stacking energy: -83.402 Base-Backbone interact. energy: -0.002 local terms energy: -88.049028 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 9.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -263.846486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.846486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.220133 (E_RNA) where: Base-Base interactions energy: -182.770 where: short stacking energy: -74.074 Base-Backbone interact. energy: -0.088 local terms energy: -90.361772 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -248.774165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.774165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.790640 (E_RNA) where: Base-Base interactions energy: -182.469 where: short stacking energy: -79.117 Base-Backbone interact. energy: -0.027 local terms energy: -75.294163 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 9.016 (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: 69 Temperature: 1.150000 Total energy: -250.588329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.588329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.678477 (E_RNA) where: Base-Base interactions energy: -173.928 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.070 local terms energy: -85.679973 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 9.090 (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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -256.820418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.820418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.733032 (E_RNA) where: Base-Base interactions energy: -186.373 where: short stacking energy: -77.386 Base-Backbone interact. energy: -0.076 local terms energy: -80.283911 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 9.913 (S_DIST_RNA) chem. 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: -240.820158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.820158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.086770 (E_RNA) where: Base-Base interactions energy: -179.840 where: short stacking energy: -80.021 Base-Backbone interact. energy: 0.312 local terms energy: -71.559434 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 10.267 (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: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -219.820759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.820759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.504303 (E_RNA) where: Base-Base interactions energy: -160.065 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.172 local terms energy: -71.267979 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 11.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -216.618821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.618821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.084714 (E_RNA) where: Base-Base interactions energy: -169.504 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.001 local terms energy: -55.579960 where: bonds (distance) C4'-P energy: -6.965 bonds (distance) P-C4' energy: -10.381 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -262.599231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.599231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.205831 (E_RNA) where: Base-Base interactions energy: -189.894 where: short stacking energy: -83.694 Base-Backbone interact. energy: -0.001 local terms energy: -83.310997 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 10.607 (S_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: 70 Temperature: 0.950000 Total energy: -269.214114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.214114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.608151 (E_RNA) where: Base-Base interactions energy: -198.068 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.006 local terms energy: -80.534418 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 9.394 (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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -266.346278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.346278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.244657 (E_RNA) where: Base-Base interactions energy: -200.360 where: short stacking energy: -83.574 Base-Backbone interact. energy: -0.001 local terms energy: -75.883689 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -251.261434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.261434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.636492 (E_RNA) where: Base-Base interactions energy: -173.441 where: short stacking energy: -67.524 Base-Backbone interact. energy: -0.443 local terms energy: -85.753049 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -257.150598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.150598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.275731 (E_RNA) where: Base-Base interactions energy: -183.992 where: short stacking energy: -80.936 Base-Backbone interact. energy: -0.008 local terms energy: -82.275781 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -249.303054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.303054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.675912 (E_RNA) where: Base-Base interactions energy: -181.108 where: short stacking energy: -80.161 Base-Backbone interact. energy: -0.000 local terms energy: -78.567955 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -9.464 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 10.373 (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: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -246.779825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.779825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.517934 (E_RNA) where: Base-Base interactions energy: -183.655 where: short stacking energy: -76.275 Base-Backbone interact. energy: -0.113 local terms energy: -71.750474 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -238.204673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.204673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.815588 (E_RNA) where: Base-Base interactions energy: -176.136 where: short stacking energy: -71.773 Base-Backbone interact. energy: -0.010 local terms energy: -71.669812 where: bonds (distance) C4'-P energy: -8.527 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 9.611 (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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -235.142528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.142528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.309765 (E_RNA) where: Base-Base interactions energy: -161.716 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.003 local terms energy: -83.590562 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 10.167 (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: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -220.719302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.719302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.870719 (E_RNA) where: Base-Base interactions energy: -157.715 where: short stacking energy: -67.032 Base-Backbone interact. energy: -0.072 local terms energy: -72.083259 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 9.151 (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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -274.829341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.829341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.925225 (E_RNA) where: Base-Base interactions energy: -198.925 where: short stacking energy: -84.243 Base-Backbone interact. energy: -0.002 local terms energy: -85.998980 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -276.159085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.159085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.336524 (E_RNA) where: Base-Base interactions energy: -206.355 where: short stacking energy: -85.577 Base-Backbone interact. energy: -0.283 local terms energy: -79.698529 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -274.025720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.025720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.634305 (E_RNA) where: Base-Base interactions energy: -194.021 where: short stacking energy: -79.101 Base-Backbone interact. energy: -0.002 local terms energy: -89.611460 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -251.162283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.162283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.461071 (E_RNA) where: Base-Base interactions energy: -186.757 where: short stacking energy: -77.087 Base-Backbone interact. energy: -0.074 local terms energy: -74.630011 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 10.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -266.604418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.604418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.636508 (E_RNA) where: Base-Base interactions energy: -186.162 where: short stacking energy: -82.480 Base-Backbone interact. energy: -0.009 local terms energy: -89.465568 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -253.366422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.366422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.566510 (E_RNA) where: Base-Base interactions energy: -175.546 where: short stacking energy: -75.670 Base-Backbone interact. energy: -0.027 local terms energy: -87.993405 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -237.820777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.820777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.089482 (E_RNA) where: Base-Base interactions energy: -160.089 where: short stacking energy: -68.453 Base-Backbone interact. energy: -0.018 local terms energy: -86.982024 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 9.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -211.258627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.258627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.898620 (E_RNA) where: Base-Base interactions energy: -149.589 where: short stacking energy: -59.714 Base-Backbone interact. energy: 0.802 local terms energy: -74.111506 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 11.640 (S_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: 71 Temperature: 1.300000 Total energy: -213.796972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.796972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.721347 (E_RNA) where: Base-Base interactions energy: -143.639 where: short stacking energy: -64.422 Base-Backbone interact. energy: -0.657 local terms energy: -77.425098 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -239.205902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.205902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.499327 (E_RNA) where: Base-Base interactions energy: -165.950 where: short stacking energy: -74.181 Base-Backbone interact. energy: -0.341 local terms energy: -81.208663 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -268.982002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.982002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.088816 (E_RNA) where: Base-Base interactions energy: -187.707 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.001 local terms energy: -90.380576 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -265.676873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.676873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.213704 (E_RNA) where: Base-Base interactions energy: -187.435 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.002 local terms energy: -87.777400 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -259.760593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.760593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.494236 (E_RNA) where: Base-Base interactions energy: -183.299 where: short stacking energy: -74.325 Base-Backbone interact. energy: -0.130 local terms energy: -85.064881 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -256.016498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.016498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.357642 (E_RNA) where: Base-Base interactions energy: -173.421 where: short stacking energy: -77.589 Base-Backbone interact. energy: -0.685 local terms energy: -91.252085 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -259.994922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.994922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.221534 (E_RNA) where: Base-Base interactions energy: -186.090 where: short stacking energy: -76.823 Base-Backbone interact. energy: -0.003 local terms energy: -83.128911 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 9.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -247.015856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.015856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.926765 (E_RNA) where: Base-Base interactions energy: -176.463 where: short stacking energy: -72.987 Base-Backbone interact. energy: -0.005 local terms energy: -81.458818 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 10.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -233.082089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.082089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.538192 (E_RNA) where: Base-Base interactions energy: -171.653 where: short stacking energy: -78.033 Base-Backbone interact. energy: -0.188 local terms energy: -71.696793 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -231.942959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.942959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.718992 (E_RNA) where: Base-Base interactions energy: -159.358 where: short stacking energy: -75.071 Base-Backbone interact. energy: -0.074 local terms energy: -81.287270 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -223.575121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.575121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.725392 (E_RNA) where: Base-Base interactions energy: -162.316 where: short stacking energy: -72.314 Base-Backbone interact. energy: -0.061 local terms energy: -69.348299 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 8.150 (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: 72 Temperature: 1.350000 Total energy: -222.929991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.929991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.705553 (E_RNA) where: Base-Base interactions energy: -171.414 where: short stacking energy: -69.393 Base-Backbone interact. energy: -0.069 local terms energy: -64.222301 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -9.361 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 12.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -277.276257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.276257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.197099 (E_RNA) where: Base-Base interactions energy: -203.926 where: short stacking energy: -89.443 Base-Backbone interact. energy: -0.380 local terms energy: -81.891530 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -261.693114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.693114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.028161 (E_RNA) where: Base-Base interactions energy: -182.234 where: short stacking energy: -84.788 Base-Backbone interact. energy: -0.577 local terms energy: -89.217182 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -257.973309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.973309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.821340 (E_RNA) where: Base-Base interactions energy: -187.014 where: short stacking energy: -81.639 Base-Backbone interact. energy: -0.003 local terms energy: -80.803513 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 9.848 (S_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: 73 Temperature: 1.050000 Total energy: -263.833054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.833054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.302200 (E_RNA) where: Base-Base interactions energy: -194.405 where: short stacking energy: -79.963 Base-Backbone interact. energy: -0.002 local terms energy: -77.895728 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -250.072866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.072866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.653660 (E_RNA) where: Base-Base interactions energy: -178.218 where: short stacking energy: -74.982 Base-Backbone interact. energy: -0.003 local terms energy: -80.432786 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. 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: -247.363068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.363068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.663608 (E_RNA) where: Base-Base interactions energy: -172.828 where: short stacking energy: -72.248 Base-Backbone interact. energy: -0.548 local terms energy: -84.287770 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -246.827331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.827331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.208655 (E_RNA) where: Base-Base interactions energy: -179.193 where: short stacking energy: -77.165 Base-Backbone interact. energy: 0.116 local terms energy: -78.132034 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 10.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -242.405882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.405882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.483487 (E_RNA) where: Base-Base interactions energy: -172.550 where: short stacking energy: -75.583 Base-Backbone interact. energy: 0.055 local terms energy: -78.988426 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 9.078 (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: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -223.974387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.974387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.003703 (E_RNA) where: Base-Base interactions energy: -158.473 where: short stacking energy: -69.552 Base-Backbone interact. energy: -0.082 local terms energy: -73.448716 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 8.029 (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: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -214.034119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.034119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.593644 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -60.422 Base-Backbone interact. energy: -0.131 local terms energy: -76.697406 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 9.560 (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: 74 Temperature: 0.900000 Total energy: -276.504873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.504873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.920620 (E_RNA) where: Base-Base interactions energy: -189.881 where: short stacking energy: -83.153 Base-Backbone interact. energy: -0.001 local terms energy: -96.038981 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -269.848812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.848812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.851394 (E_RNA) where: Base-Base interactions energy: -192.220 where: short stacking energy: -80.820 Base-Backbone interact. energy: 0.203 local terms energy: -86.834164 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 9.003 (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: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -272.729090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.729090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.679394 (E_RNA) where: Base-Base interactions energy: -193.866 where: short stacking energy: -76.649 Base-Backbone interact. energy: -0.017 local terms energy: -88.796469 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 9.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -258.718675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.718675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.113698 (E_RNA) where: Base-Base interactions energy: -185.218 where: short stacking energy: -78.054 Base-Backbone interact. energy: -0.232 local terms energy: -83.663301 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -246.118176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.118176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.090635 (E_RNA) where: Base-Base interactions energy: -181.550 where: short stacking energy: -75.098 Base-Backbone interact. energy: -0.057 local terms energy: -74.484287 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -10.011 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 9.972 (S_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: 74 Temperature: 1.150000 Total energy: -263.877272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.877272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.555098 (E_RNA) where: Base-Base interactions energy: -198.188 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.811 local terms energy: -74.557052 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -10.225 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -239.421325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.421325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.954064 (E_RNA) where: Base-Base interactions energy: -158.299 where: short stacking energy: -76.600 Base-Backbone interact. energy: -0.079 local terms energy: -90.576470 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -228.859643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.859643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.891387 (E_RNA) where: Base-Base interactions energy: -163.991 where: short stacking energy: -70.661 Base-Backbone interact. energy: -0.031 local terms energy: -76.869679 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 12.032 (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: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -219.414648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.414648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.471439 (E_RNA) where: Base-Base interactions energy: -163.266 where: short stacking energy: -62.308 Base-Backbone interact. energy: 0.680 local terms energy: -67.885294 where: bonds (distance) C4'-P energy: -10.399 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -16.592 Dist. restrs. and SS energy: 11.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -231.964781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.964781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.667372 (E_RNA) where: Base-Base interactions energy: -162.360 where: short stacking energy: -69.301 Base-Backbone interact. energy: -0.012 local terms energy: -79.295014 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 9.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -271.822723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.822723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.832741 (E_RNA) where: Base-Base interactions energy: -187.970 where: short stacking energy: -79.339 Base-Backbone interact. energy: -0.003 local terms energy: -93.859915 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -275.048317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.048317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.812198 (E_RNA) where: Base-Base interactions energy: -201.442 where: short stacking energy: -84.248 Base-Backbone interact. energy: -0.002 local terms energy: -83.367297 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -262.156391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.156391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.946753 (E_RNA) where: Base-Base interactions energy: -184.001 where: short stacking energy: -85.788 Base-Backbone interact. energy: 1.452 local terms energy: -88.397873 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -254.983126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.983126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.492922 (E_RNA) where: Base-Base interactions energy: -175.940 where: short stacking energy: -78.772 Base-Backbone interact. energy: -0.053 local terms energy: -88.499849 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -251.128801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.128801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.387531 (E_RNA) where: Base-Base interactions energy: -190.724 where: short stacking energy: -72.837 Base-Backbone interact. energy: -0.135 local terms energy: -70.528173 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 10.259 (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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -264.381699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.381699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.911100 (E_RNA) where: Base-Base interactions energy: -201.689 where: short stacking energy: -81.421 Base-Backbone interact. energy: -0.001 local terms energy: -72.220784 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -236.107378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.107378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.336353 (E_RNA) where: Base-Base interactions energy: -166.804 where: short stacking energy: -75.658 Base-Backbone interact. energy: -0.041 local terms energy: -78.491565 where: bonds (distance) C4'-P energy: -7.539 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -220.574556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.574556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.817853 (E_RNA) where: Base-Base interactions energy: -166.701 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.007 local terms energy: -66.110604 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -9.498 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 12.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -238.676212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.676212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.530280 (E_RNA) where: Base-Base interactions energy: -164.394 where: short stacking energy: -70.147 Base-Backbone interact. energy: -0.001 local terms energy: -83.135131 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 8.854 (S_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: 75 Temperature: 1.350000 Total energy: -236.447918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.447918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.523323 (E_RNA) where: Base-Base interactions energy: -171.513 where: short stacking energy: -77.929 Base-Backbone interact. energy: -0.001 local terms energy: -75.009382 where: bonds (distance) C4'-P energy: -8.345 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 10.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -280.740112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.740112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.427868 (E_RNA) where: Base-Base interactions energy: -200.015 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.001 local terms energy: -90.412227 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 9.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -267.382700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.382700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.751617 (E_RNA) where: Base-Base interactions energy: -187.975 where: short stacking energy: -80.701 Base-Backbone interact. energy: 1.179 local terms energy: -88.955567 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -261.693471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.693471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.442827 (E_RNA) where: Base-Base interactions energy: -176.335 where: short stacking energy: -83.320 Base-Backbone interact. energy: -0.016 local terms energy: -94.091970 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 8.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -267.790776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.790776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.358774 (E_RNA) where: Base-Base interactions energy: -191.956 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.013 local terms energy: -85.389676 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -252.066541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.066541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.786037 (E_RNA) where: Base-Base interactions energy: -182.944 where: short stacking energy: -76.544 Base-Backbone interact. energy: -0.041 local terms energy: -77.800724 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 8.719 (S_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: 76 Temperature: 1.150000 Total energy: -246.693242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.693242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.921268 (E_RNA) where: Base-Base interactions energy: -169.574 where: short stacking energy: -78.314 Base-Backbone interact. energy: 0.635 local terms energy: -86.982652 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 9.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -234.318699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.318699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.244386 (E_RNA) where: Base-Base interactions energy: -162.747 where: short stacking energy: -72.475 Base-Backbone interact. energy: -0.003 local terms energy: -81.494203 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -240.582381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.582381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.249159 (E_RNA) where: Base-Base interactions energy: -176.199 where: short stacking energy: -78.446 Base-Backbone interact. energy: -0.072 local terms energy: -73.977681 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 9.667 (S_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: 76 Temperature: 1.300000 Total energy: -233.779638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.779638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.461276 (E_RNA) where: Base-Base interactions energy: -168.137 where: short stacking energy: -68.282 Base-Backbone interact. energy: -0.225 local terms energy: -77.098950 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 11.682 (S_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: 76 Temperature: 1.350000 Total energy: -230.780538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.780538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.431568 (E_RNA) where: Base-Base interactions energy: -160.079 where: short stacking energy: -66.813 Base-Backbone interact. energy: -0.125 local terms energy: -80.227665 where: bonds (distance) C4'-P energy: -10.246 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -281.131078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.131078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.074775 (E_RNA) where: Base-Base interactions energy: -201.518 where: short stacking energy: -85.155 Base-Backbone interact. energy: -0.005 local terms energy: -88.552499 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -267.928574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.928574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.292640 (E_RNA) where: Base-Base interactions energy: -191.642 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.001 local terms energy: -85.649789 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -264.660369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.660369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.040770 (E_RNA) where: Base-Base interactions energy: -195.849 where: short stacking energy: -78.339 Base-Backbone interact. energy: -0.039 local terms energy: -79.153378 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 10.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -252.947076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.947076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.868642 (E_RNA) where: Base-Base interactions energy: -175.414 where: short stacking energy: -75.369 Base-Backbone interact. energy: -0.003 local terms energy: -86.452482 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -259.445884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.445884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.389237 (E_RNA) where: Base-Base interactions energy: -179.044 where: short stacking energy: -70.763 Base-Backbone interact. energy: -0.001 local terms energy: -89.344514 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 8.943 (S_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: 77 Temperature: 1.150000 Total energy: -250.637317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.637317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.302247 (E_RNA) where: Base-Base interactions energy: -169.187 where: short stacking energy: -71.931 Base-Backbone interact. energy: -0.100 local terms energy: -91.015003 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -244.057713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.057713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.512750 (E_RNA) where: Base-Base interactions energy: -170.483 where: short stacking energy: -77.733 Base-Backbone interact. energy: -0.002 local terms energy: -84.027188 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 10.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -240.893898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.893898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.664590 (E_RNA) where: Base-Base interactions energy: -171.449 where: short stacking energy: -71.041 Base-Backbone interact. energy: -0.001 local terms energy: -78.214442 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -247.287038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.287038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.125863 (E_RNA) where: Base-Base interactions energy: -165.057 where: short stacking energy: -69.964 Base-Backbone interact. energy: -0.072 local terms energy: -89.997384 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -225.787743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.787743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.131341 (E_RNA) where: Base-Base interactions energy: -165.437 where: short stacking energy: -74.339 Base-Backbone interact. energy: 2.317 local terms energy: -72.011257 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -276.739372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.739372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.557249 (E_RNA) where: Base-Base interactions energy: -204.572 where: short stacking energy: -87.632 Base-Backbone interact. energy: -0.055 local terms energy: -79.930502 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 7.818 (S_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: 78 Temperature: 0.950000 Total energy: -272.896645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.896645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.177350 (E_RNA) where: Base-Base interactions energy: -196.992 where: short stacking energy: -83.634 Base-Backbone interact. energy: -0.502 local terms energy: -84.683304 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -274.489210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.489210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.256250 (E_RNA) where: Base-Base interactions energy: -198.672 where: short stacking energy: -76.807 Base-Backbone interact. energy: -0.004 local terms energy: -85.580477 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -252.402831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.402831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.705492 (E_RNA) where: Base-Base interactions energy: -178.757 where: short stacking energy: -71.667 Base-Backbone interact. energy: -0.007 local terms energy: -83.941310 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 10.303 (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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -256.372420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.372420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.177231 (E_RNA) where: Base-Base interactions energy: -182.930 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.002 local terms energy: -82.245324 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 8.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -246.071489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.071489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.258444 (E_RNA) where: Base-Base interactions energy: -170.060 where: short stacking energy: -72.757 Base-Backbone interact. energy: -0.121 local terms energy: -84.077915 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -248.828355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.828355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.481077 (E_RNA) where: Base-Base interactions energy: -181.114 where: short stacking energy: -72.820 Base-Backbone interact. energy: 1.694 local terms energy: -79.061669 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -243.582285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.582285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.345619 (E_RNA) where: Base-Base interactions energy: -172.502 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.000 local terms energy: -80.843454 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -205.434125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.434125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.329435 (E_RNA) where: Base-Base interactions energy: -142.553 where: short stacking energy: -67.198 Base-Backbone interact. energy: -0.086 local terms energy: -71.690930 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -217.819985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.819985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.749403 (E_RNA) where: Base-Base interactions energy: -152.263 where: short stacking energy: -65.193 Base-Backbone interact. energy: -0.001 local terms energy: -76.485833 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 10.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -274.191053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.191053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.142742 (E_RNA) where: Base-Base interactions energy: -190.636 where: short stacking energy: -79.214 Base-Backbone interact. energy: -0.073 local terms energy: -93.433879 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -266.874683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.874683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.220448 (E_RNA) where: Base-Base interactions energy: -194.173 where: short stacking energy: -87.012 Base-Backbone interact. energy: -0.025 local terms energy: -83.022405 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 10.346 (S_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: 79 Temperature: 1.000000 Total energy: -268.106852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.106852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.642056 (E_RNA) where: Base-Base interactions energy: -195.703 where: short stacking energy: -81.751 Base-Backbone interact. energy: -0.008 local terms energy: -81.931281 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -257.901945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.901945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.405601 (E_RNA) where: Base-Base interactions energy: -192.396 where: short stacking energy: -83.644 Base-Backbone interact. energy: -0.134 local terms energy: -74.875762 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -269.188992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.188992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.863862 (E_RNA) where: Base-Base interactions energy: -193.768 where: short stacking energy: -85.376 Base-Backbone interact. energy: -0.067 local terms energy: -84.028964 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -251.509497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.509497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.016682 (E_RNA) where: Base-Base interactions energy: -188.109 where: short stacking energy: -81.849 Base-Backbone interact. energy: -0.002 local terms energy: -71.906465 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -236.382769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.382769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.490546 (E_RNA) where: Base-Base interactions energy: -179.145 where: short stacking energy: -67.899 Base-Backbone interact. energy: -0.119 local terms energy: -67.227098 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -226.760089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.760089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.699905 (E_RNA) where: Base-Base interactions energy: -162.084 where: short stacking energy: -56.195 Base-Backbone interact. energy: -0.189 local terms energy: -72.427126 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 7.940 (S_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: 79 Temperature: 1.300000 Total energy: -234.222097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.222097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.183715 (E_RNA) where: Base-Base interactions energy: -165.629 where: short stacking energy: -75.297 Base-Backbone interact. energy: 0.571 local terms energy: -76.126093 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -218.561729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.561729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.922102 (E_RNA) where: Base-Base interactions energy: -148.481 where: short stacking energy: -57.657 Base-Backbone interact. energy: -0.112 local terms energy: -82.328905 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 12.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -281.715390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.715390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.404450 (E_RNA) where: Base-Base interactions energy: -203.927 where: short stacking energy: -86.326 Base-Backbone interact. energy: -0.355 local terms energy: -88.122837 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -287.002090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.002090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.905951 (E_RNA) where: Base-Base interactions energy: -210.449 where: short stacking energy: -88.226 Base-Backbone interact. energy: -0.008 local terms energy: -86.448813 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -265.213626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.213626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.851822 (E_RNA) where: Base-Base interactions energy: -188.090 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.000 local terms energy: -85.761710 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 8.638 (S_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: 80 Temperature: 1.050000 Total energy: -258.794564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.794564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.583027 (E_RNA) where: Base-Base interactions energy: -179.928 where: short stacking energy: -76.501 Base-Backbone interact. energy: -0.058 local terms energy: -88.596776 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 9.788 (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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -249.901537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.901537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.175574 (E_RNA) where: Base-Base interactions energy: -175.575 where: short stacking energy: -79.554 Base-Backbone interact. energy: -0.068 local terms energy: -83.532797 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -251.981970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.981970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.680816 (E_RNA) where: Base-Base interactions energy: -178.317 where: short stacking energy: -77.313 Base-Backbone interact. energy: -0.343 local terms energy: -83.021526 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 9.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -240.360125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.360125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.531543 (E_RNA) where: Base-Base interactions energy: -165.774 where: short stacking energy: -69.690 Base-Backbone interact. energy: -0.064 local terms energy: -83.693867 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 9.171 (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: 80 Temperature: 1.250000 Total energy: -242.018285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.018285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.447566 (E_RNA) where: Base-Base interactions energy: -164.738 where: short stacking energy: -74.540 Base-Backbone interact. energy: -0.001 local terms energy: -85.708406 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -239.359620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.359620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.992677 (E_RNA) where: Base-Base interactions energy: -170.952 where: short stacking energy: -74.829 Base-Backbone interact. energy: -0.092 local terms energy: -77.948340 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -223.930012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.930012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.994286 (E_RNA) where: Base-Base interactions energy: -159.379 where: short stacking energy: -72.463 Base-Backbone interact. energy: -0.005 local terms energy: -72.610204 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -276.908959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.908959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.219857 (E_RNA) where: Base-Base interactions energy: -201.560 where: short stacking energy: -81.663 Base-Backbone interact. energy: -0.090 local terms energy: -85.569845 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 10.311 (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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -285.480384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.480384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.520926 (E_RNA) where: Base-Base interactions energy: -206.791 where: short stacking energy: -83.118 Base-Backbone interact. energy: -0.123 local terms energy: -87.607212 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 9.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -262.214594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.214594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.221469 (E_RNA) where: Base-Base interactions energy: -192.334 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.002 local terms energy: -78.885201 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 9.007 (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: 81 Temperature: 1.050000 Total energy: -253.911129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.911129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.698924 (E_RNA) where: Base-Base interactions energy: -182.826 where: short stacking energy: -75.413 Base-Backbone interact. energy: -0.016 local terms energy: -80.856528 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 9.788 (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: 81 Temperature: 1.100000 Total energy: -261.565131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.565131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.243837 (E_RNA) where: Base-Base interactions energy: -190.409 where: short stacking energy: -77.196 Base-Backbone interact. energy: -0.015 local terms energy: -79.820320 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -250.207051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.207051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.408129 (E_RNA) where: Base-Base interactions energy: -179.917 where: short stacking energy: -78.000 Base-Backbone interact. energy: 0.892 local terms energy: -80.383073 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 9.201 (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: 81 Temperature: 1.200000 Total energy: -251.504593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.504593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.603469 (E_RNA) where: Base-Base interactions energy: -175.082 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.002 local terms energy: -85.519476 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -239.029907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.029907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.533242 (E_RNA) where: Base-Base interactions energy: -176.628 where: short stacking energy: -73.496 Base-Backbone interact. energy: -0.031 local terms energy: -71.874288 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -216.033314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.033314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.381201 (E_RNA) where: Base-Base interactions energy: -153.559 where: short stacking energy: -62.386 Base-Backbone interact. energy: -0.213 local terms energy: -71.608706 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 9.348 (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: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -215.537025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.537025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.599104 (E_RNA) where: Base-Base interactions energy: -148.898 where: short stacking energy: -62.154 Base-Backbone interact. energy: -0.108 local terms energy: -75.593358 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -279.201666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.201666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.217875 (E_RNA) where: Base-Base interactions energy: -201.597 where: short stacking energy: -79.755 Base-Backbone interact. energy: -0.006 local terms energy: -87.614987 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 10.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -280.507318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.507318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.847950 (E_RNA) where: Base-Base interactions energy: -204.902 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.003 local terms energy: -84.943068 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -262.925306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.925306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.597360 (E_RNA) where: Base-Base interactions energy: -198.051 where: short stacking energy: -79.174 Base-Backbone interact. energy: -0.741 local terms energy: -73.805207 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -266.589068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.589068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.331266 (E_RNA) where: Base-Base interactions energy: -199.479 where: short stacking energy: -83.377 Base-Backbone interact. energy: -0.823 local terms energy: -76.029691 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -262.663662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.663662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.684218 (E_RNA) where: Base-Base interactions energy: -195.618 where: short stacking energy: -77.647 Base-Backbone interact. energy: -0.005 local terms energy: -76.062024 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 9.021 (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: 82 Temperature: 1.150000 Total energy: -245.147318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.147318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.662061 (E_RNA) where: Base-Base interactions energy: -175.617 where: short stacking energy: -68.067 Base-Backbone interact. energy: -0.027 local terms energy: -79.017402 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -240.038163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.038163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.463914 (E_RNA) where: Base-Base interactions energy: -172.162 where: short stacking energy: -74.906 Base-Backbone interact. energy: -0.041 local terms energy: -76.261301 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -241.297911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.297911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.017588 (E_RNA) where: Base-Base interactions energy: -186.472 where: short stacking energy: -78.512 Base-Backbone interact. energy: 0.097 local terms energy: -63.642590 where: bonds (distance) C4'-P energy: -6.312 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -215.067570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.067570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.167932 (E_RNA) where: Base-Base interactions energy: -147.887 where: short stacking energy: -63.785 Base-Backbone interact. energy: -0.189 local terms energy: -75.091972 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 8.100 (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: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -209.571832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.571832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.238452 (E_RNA) where: Base-Base interactions energy: -148.691 where: short stacking energy: -58.217 Base-Backbone interact. energy: -0.001 local terms energy: -70.547084 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -275.785166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.785166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.286177 (E_RNA) where: Base-Base interactions energy: -198.478 where: short stacking energy: -80.412 Base-Backbone interact. energy: -0.063 local terms energy: -86.744927 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 9.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -268.827605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.827605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.483958 (E_RNA) where: Base-Base interactions energy: -195.102 where: short stacking energy: -82.213 Base-Backbone interact. energy: -0.178 local terms energy: -83.204184 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -281.951169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.951169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.523448 (E_RNA) where: Base-Base interactions energy: -203.016 where: short stacking energy: -84.660 Base-Backbone interact. energy: -0.223 local terms energy: -89.284327 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 10.572 (S_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: 83 Temperature: 1.050000 Total energy: -260.621376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.621376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.933353 (E_RNA) where: Base-Base interactions energy: -185.255 where: short stacking energy: -84.763 Base-Backbone interact. energy: -0.000 local terms energy: -84.677646 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -247.684704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.684704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.430724 (E_RNA) where: Base-Base interactions energy: -174.388 where: short stacking energy: -73.503 Base-Backbone interact. energy: -0.108 local terms energy: -83.934841 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 10.746 (S_DIST_RNA) chem. 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: -249.260624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.260624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.475068 (E_RNA) where: Base-Base interactions energy: -183.985 where: short stacking energy: -78.453 Base-Backbone interact. energy: -0.004 local terms energy: -75.486007 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 10.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -244.425862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.425862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.407113 (E_RNA) where: Base-Base interactions energy: -174.996 where: short stacking energy: -74.564 Base-Backbone interact. energy: -0.002 local terms energy: -79.409309 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -238.341186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.341186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.336389 (E_RNA) where: Base-Base interactions energy: -177.475 where: short stacking energy: -75.742 Base-Backbone interact. energy: -0.015 local terms energy: -69.846587 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -215.348324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.348324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.290638 (E_RNA) where: Base-Base interactions energy: -147.356 where: short stacking energy: -67.386 Base-Backbone interact. energy: -0.265 local terms energy: -77.669396 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 9.942 (S_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: 83 Temperature: 1.350000 Total energy: -225.222048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.222048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.030695 (E_RNA) where: Base-Base interactions energy: -163.255 where: short stacking energy: -66.931 Base-Backbone interact. energy: -0.021 local terms energy: -70.754871 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -3.900 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -272.873599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.873599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.892894 (E_RNA) where: Base-Base interactions energy: -185.917 where: short stacking energy: -80.291 Base-Backbone interact. energy: -0.416 local terms energy: -96.559970 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 10.019 (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: 84 Temperature: 0.950000 Total energy: -282.091571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.091571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.339916 (E_RNA) where: Base-Base interactions energy: -206.401 where: short stacking energy: -90.129 Base-Backbone interact. energy: -0.048 local terms energy: -85.891272 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 10.248 (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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -276.687762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.687762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.440593 (E_RNA) where: Base-Base interactions energy: -210.057 where: short stacking energy: -91.425 Base-Backbone interact. energy: -0.179 local terms energy: -75.203813 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -0.818 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 8.753 (S_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: 84 Temperature: 1.050000 Total energy: -249.531817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.531817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.825754 (E_RNA) where: Base-Base interactions energy: -179.668 where: short stacking energy: -79.215 Base-Backbone interact. energy: -0.165 local terms energy: -79.992366 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 10.294 (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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -253.873223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.873223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.002576 (E_RNA) where: Base-Base interactions energy: -179.116 where: short stacking energy: -76.005 Base-Backbone interact. energy: -0.090 local terms energy: -83.796928 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 9.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -253.675501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.675501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.782480 (E_RNA) where: Base-Base interactions energy: -180.043 where: short stacking energy: -77.482 Base-Backbone interact. energy: -0.002 local terms energy: -82.737593 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 9.107 (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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -253.216068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.216068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.450937 (E_RNA) where: Base-Base interactions energy: -184.604 where: short stacking energy: -74.548 Base-Backbone interact. energy: -0.007 local terms energy: -77.840265 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 9.235 (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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -228.349212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.349212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.594258 (E_RNA) where: Base-Base interactions energy: -168.790 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.314 local terms energy: -69.490424 where: bonds (distance) C4'-P energy: -10.227 bonds (distance) P-C4' energy: -8.350 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -216.878852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.878852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.716998 (E_RNA) where: Base-Base interactions energy: -153.938 where: short stacking energy: -68.394 Base-Backbone interact. energy: -0.007 local terms energy: -71.771655 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -226.473588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.473588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.591351 (E_RNA) where: Base-Base interactions energy: -160.149 where: short stacking energy: -68.875 Base-Backbone interact. energy: 0.186 local terms energy: -74.628482 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -268.802050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.802050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.557097 (E_RNA) where: Base-Base interactions energy: -199.217 where: short stacking energy: -84.005 Base-Backbone interact. energy: 0.698 local terms energy: -79.038778 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 8.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -276.105400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.105400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.678691 (E_RNA) where: Base-Base interactions energy: -205.519 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.010 local terms energy: -80.149907 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 9.573 (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: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -259.736539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.736539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.266881 (E_RNA) where: Base-Base interactions energy: -181.137 where: short stacking energy: -80.831 Base-Backbone interact. energy: -0.001 local terms energy: -88.128888 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 9.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -264.689805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.689805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.689150 (E_RNA) where: Base-Base interactions energy: -193.229 where: short stacking energy: -83.989 Base-Backbone interact. energy: -0.142 local terms energy: -80.318075 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 8.999 (S_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: 85 Temperature: 1.100000 Total energy: -251.228379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.228379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.282572 (E_RNA) where: Base-Base interactions energy: -175.848 where: short stacking energy: -69.542 Base-Backbone interact. energy: -0.003 local terms energy: -85.431788 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 10.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -251.645886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.645886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.181087 (E_RNA) where: Base-Base interactions energy: -176.558 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.001 local terms energy: -85.622150 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 10.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -242.626703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.626703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.812215 (E_RNA) where: Base-Base interactions energy: -174.037 where: short stacking energy: -75.393 Base-Backbone interact. energy: -0.014 local terms energy: -77.761240 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -226.671831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.671831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.911408 (E_RNA) where: Base-Base interactions energy: -159.931 where: short stacking energy: -59.102 Base-Backbone interact. energy: -0.022 local terms energy: -78.957762 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 12.240 (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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -221.025462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.025462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.198261 (E_RNA) where: Base-Base interactions energy: -167.584 where: short stacking energy: -60.787 Base-Backbone interact. energy: -0.303 local terms energy: -62.311830 where: bonds (distance) C4'-P energy: -9.463 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 9.173 (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: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -230.379361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.379361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.071974 (E_RNA) where: Base-Base interactions energy: -170.023 where: short stacking energy: -67.028 Base-Backbone interact. energy: 0.355 local terms energy: -68.403764 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -9.396 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -267.874831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.874831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.203380 (E_RNA) where: Base-Base interactions energy: -187.213 where: short stacking energy: -78.965 Base-Backbone interact. energy: 0.313 local terms energy: -90.302714 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -271.207894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.207894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.531946 (E_RNA) where: Base-Base interactions energy: -194.902 where: short stacking energy: -83.780 Base-Backbone interact. energy: 0.678 local terms energy: -87.308641 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 10.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -257.247369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.247369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.944635 (E_RNA) where: Base-Base interactions energy: -180.773 where: short stacking energy: -79.337 Base-Backbone interact. energy: -0.024 local terms energy: -86.147988 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 9.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -255.875130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.875130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.305189 (E_RNA) where: Base-Base interactions energy: -181.024 where: short stacking energy: -75.266 Base-Backbone interact. energy: -0.025 local terms energy: -83.256593 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -254.737983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.737983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.755131 (E_RNA) where: Base-Base interactions energy: -180.280 where: short stacking energy: -75.028 Base-Backbone interact. energy: -0.448 local terms energy: -83.026921 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 9.017 (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: 86 Temperature: 1.150000 Total energy: -245.391271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.391271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.174335 (E_RNA) where: Base-Base interactions energy: -178.797 where: short stacking energy: -77.595 Base-Backbone interact. energy: -0.005 local terms energy: -76.371791 where: bonds (distance) C4'-P energy: -9.086 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 9.783 (S_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: 86 Temperature: 1.200000 Total energy: -246.726004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.726004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.606847 (E_RNA) where: Base-Base interactions energy: -179.036 where: short stacking energy: -76.630 Base-Backbone interact. energy: -0.015 local terms energy: -77.555935 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -226.080602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.080602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.264122 (E_RNA) where: Base-Base interactions energy: -172.022 where: short stacking energy: -65.246 Base-Backbone interact. energy: -0.947 local terms energy: -64.294695 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -237.329504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.329504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.175954 (E_RNA) where: Base-Base interactions energy: -171.403 where: short stacking energy: -71.010 Base-Backbone interact. energy: -0.001 local terms energy: -74.771436 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -218.734737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.734737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.468169 (E_RNA) where: Base-Base interactions energy: -163.431 where: short stacking energy: -71.683 Base-Backbone interact. energy: -0.024 local terms energy: -64.013358 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 8.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -269.161057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.161057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.226643 (E_RNA) where: Base-Base interactions energy: -193.028 where: short stacking energy: -84.705 Base-Backbone interact. energy: -0.006 local terms energy: -85.192637 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -267.407481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.407481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.359835 (E_RNA) where: Base-Base interactions energy: -192.966 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.001 local terms energy: -83.392847 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -10.790 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -257.818321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.818321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.733997 (E_RNA) where: Base-Base interactions energy: -176.675 where: short stacking energy: -75.846 Base-Backbone interact. energy: 0.212 local terms energy: -91.270115 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 9.916 (S_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: 87 Temperature: 1.050000 Total energy: -257.029809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.029809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.535296 (E_RNA) where: Base-Base interactions energy: -184.090 where: short stacking energy: -76.213 Base-Backbone interact. energy: -0.009 local terms energy: -82.435373 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -250.221738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.221738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.598657 (E_RNA) where: Base-Base interactions energy: -173.792 where: short stacking energy: -77.185 Base-Backbone interact. energy: -0.002 local terms energy: -85.804389 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 9.377 (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: 87 Temperature: 1.150000 Total energy: -246.433965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.433965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.828881 (E_RNA) where: Base-Base interactions energy: -178.830 where: short stacking energy: -76.019 Base-Backbone interact. energy: -0.302 local terms energy: -75.696557 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -230.664027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.664027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.733326 (E_RNA) where: Base-Base interactions energy: -167.026 where: short stacking energy: -73.970 Base-Backbone interact. energy: -0.311 local terms energy: -73.396711 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 10.069 (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: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -243.081612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.081612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.874094 (E_RNA) where: Base-Base interactions energy: -164.389 where: short stacking energy: -65.307 Base-Backbone interact. energy: -0.323 local terms energy: -88.161794 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -228.403344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.403344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.015167 (E_RNA) where: Base-Base interactions energy: -155.104 where: short stacking energy: -72.524 Base-Backbone interact. energy: -0.079 local terms energy: -83.833029 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 10.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -210.314870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.314870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.061914 (E_RNA) where: Base-Base interactions energy: -149.436 where: short stacking energy: -59.088 Base-Backbone interact. energy: -0.063 local terms energy: -73.563040 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 12.747 (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: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -272.872597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.872597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.127637 (E_RNA) where: Base-Base interactions energy: -194.635 where: short stacking energy: -77.655 Base-Backbone interact. energy: -0.000 local terms energy: -87.492096 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -262.713141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.713141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.381932 (E_RNA) where: Base-Base interactions energy: -186.375 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.001 local terms energy: -86.006723 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 9.669 (S_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: 88 Temperature: 1.000000 Total energy: -256.696024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.696024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.789831 (E_RNA) where: Base-Base interactions energy: -182.690 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.002 local terms energy: -84.097818 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 10.094 (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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -260.967233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.967233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.339833 (E_RNA) where: Base-Base interactions energy: -186.021 where: short stacking energy: -79.102 Base-Backbone interact. energy: -0.001 local terms energy: -84.318119 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -266.434382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.434382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.990117 (E_RNA) where: Base-Base interactions energy: -199.549 where: short stacking energy: -81.419 Base-Backbone interact. energy: -0.010 local terms energy: -76.431143 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -243.806356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.806356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.875900 (E_RNA) where: Base-Base interactions energy: -170.833 where: short stacking energy: -75.701 Base-Backbone interact. energy: -0.069 local terms energy: -81.973486 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 9.070 (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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -241.725752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.725752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.606108 (E_RNA) where: Base-Base interactions energy: -178.644 where: short stacking energy: -76.343 Base-Backbone interact. energy: -0.014 local terms energy: -72.947924 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -228.555321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.555321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.860964 (E_RNA) where: Base-Base interactions energy: -163.812 where: short stacking energy: -62.939 Base-Backbone interact. energy: -0.016 local terms energy: -74.033006 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 9.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -225.896923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.896923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.923599 (E_RNA) where: Base-Base interactions energy: -156.427 where: short stacking energy: -59.317 Base-Backbone interact. energy: -0.093 local terms energy: -79.403315 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 10.027 (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: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -216.456328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.456328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.100200 (E_RNA) where: Base-Base interactions energy: -158.041 where: short stacking energy: -74.917 Base-Backbone interact. energy: -0.037 local terms energy: -69.022576 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -10.417 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 10.644 (S_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: 89 Temperature: 0.900000 Total energy: -276.588565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.588565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.062684 (E_RNA) where: Base-Base interactions energy: -205.574 where: short stacking energy: -88.548 Base-Backbone interact. energy: -0.003 local terms energy: -81.485558 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 10.474 (S_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: -276.294199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.294199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.487233 (E_RNA) where: Base-Base interactions energy: -199.877 where: short stacking energy: -84.493 Base-Backbone interact. energy: -0.122 local terms energy: -85.488726 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 9.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -257.278668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.278668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.066905 (E_RNA) where: Base-Base interactions energy: -190.513 where: short stacking energy: -76.658 Base-Backbone interact. energy: -0.176 local terms energy: -75.377954 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 8.788 (S_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: -267.729431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.729431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.732786 (E_RNA) where: Base-Base interactions energy: -194.444 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.012 local terms energy: -83.276050 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -247.577809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.577809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.651391 (E_RNA) where: Base-Base interactions energy: -184.021 where: short stacking energy: -77.090 Base-Backbone interact. energy: -0.116 local terms energy: -72.515160 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 9.074 (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: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -254.894802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.894802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.953771 (E_RNA) where: Base-Base interactions energy: -191.229 where: short stacking energy: -85.755 Base-Backbone interact. energy: -0.001 local terms energy: -73.723811 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 10.059 (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: 89 Temperature: 1.200000 Total energy: -250.159847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.159847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.549431 (E_RNA) where: Base-Base interactions energy: -170.535 where: short stacking energy: -74.291 Base-Backbone interact. energy: -0.584 local terms energy: -90.430805 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 11.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -234.750080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.750080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.018444 (E_RNA) where: Base-Base interactions energy: -170.146 where: short stacking energy: -75.790 Base-Backbone interact. energy: -0.010 local terms energy: -75.862570 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -10.310 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 11.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -228.423313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.423313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.147726 (E_RNA) where: Base-Base interactions energy: -168.896 where: short stacking energy: -67.779 Base-Backbone interact. energy: -0.112 local terms energy: -69.139633 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -216.137848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.137848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.028258 (E_RNA) where: Base-Base interactions energy: -157.045 where: short stacking energy: -66.931 Base-Backbone interact. energy: -0.605 local terms energy: -67.377413 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.468 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -283.449110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.449110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.777472 (E_RNA) where: Base-Base interactions energy: -203.376 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.003 local terms energy: -90.398594 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 10.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -262.137052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.137052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.412158 (E_RNA) where: Base-Base interactions energy: -184.227 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.104 local terms energy: -87.081246 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -264.112954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.112954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.276734 (E_RNA) where: Base-Base interactions energy: -187.135 where: short stacking energy: -85.777 Base-Backbone interact. energy: -0.022 local terms energy: -86.119718 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -258.576917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.576917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.328413 (E_RNA) where: Base-Base interactions energy: -182.806 where: short stacking energy: -75.674 Base-Backbone interact. energy: -0.117 local terms energy: -85.405788 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 9.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -260.864008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.864008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.846890 (E_RNA) where: Base-Base interactions energy: -180.633 where: short stacking energy: -77.980 Base-Backbone interact. energy: -0.001 local terms energy: -89.213281 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -229.136453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.136453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.981641 (E_RNA) where: Base-Base interactions energy: -161.698 where: short stacking energy: -73.766 Base-Backbone interact. energy: -0.105 local terms energy: -76.178475 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -240.786694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.786694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.396573 (E_RNA) where: Base-Base interactions energy: -172.180 where: short stacking energy: -77.158 Base-Backbone interact. energy: -0.003 local terms energy: -78.213519 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -237.640067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.640067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.676818 (E_RNA) where: Base-Base interactions energy: -170.798 where: short stacking energy: -78.959 Base-Backbone interact. energy: 0.481 local terms energy: -77.359107 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 10.037 (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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -209.318420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.318420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.513264 (E_RNA) where: Base-Base interactions energy: -153.810 where: short stacking energy: -74.130 Base-Backbone interact. energy: -0.105 local terms energy: -67.598774 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 12.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -211.629442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.629442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.383931 (E_RNA) where: Base-Base interactions energy: -149.937 where: short stacking energy: -67.675 Base-Backbone interact. energy: -0.033 local terms energy: -72.414037 where: bonds (distance) C4'-P energy: -8.747 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 10.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -274.449118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.449118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.088497 (E_RNA) where: Base-Base interactions energy: -203.330 where: short stacking energy: -86.119 Base-Backbone interact. energy: -0.004 local terms energy: -80.754110 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 9.639 (S_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: 91 Temperature: 0.950000 Total energy: -251.668845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.668845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.075264 (E_RNA) where: Base-Base interactions energy: -175.446 where: short stacking energy: -78.023 Base-Backbone interact. energy: -0.170 local terms energy: -87.459168 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 11.406 (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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -261.824843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.824843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.245360 (E_RNA) where: Base-Base interactions energy: -181.533 where: short stacking energy: -75.969 Base-Backbone interact. energy: -0.338 local terms energy: -89.374335 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -262.559037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.559037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.504724 (E_RNA) where: Base-Base interactions energy: -184.498 where: short stacking energy: -81.744 Base-Backbone interact. energy: -0.047 local terms energy: -86.959432 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 8.946 (S_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: 91 Temperature: 1.100000 Total energy: -253.957053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.957053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.910973 (E_RNA) where: Base-Base interactions energy: -179.751 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.001 local terms energy: -84.158778 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -248.299855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.299855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.241709 (E_RNA) where: Base-Base interactions energy: -177.974 where: short stacking energy: -74.784 Base-Backbone interact. energy: -0.006 local terms energy: -78.261425 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. 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: -242.307327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.307327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.156491 (E_RNA) where: Base-Base interactions energy: -177.468 where: short stacking energy: -72.024 Base-Backbone interact. energy: -0.077 local terms energy: -73.611733 where: bonds (distance) C4'-P energy: -9.191 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -217.480174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.480174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.986995 (E_RNA) where: Base-Base interactions energy: -149.047 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.338 local terms energy: -77.601776 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 9.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -213.145589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.145589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.085691 (E_RNA) where: Base-Base interactions energy: -151.906 where: short stacking energy: -58.194 Base-Backbone interact. energy: -0.557 local terms energy: -71.622350 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 10.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -222.333020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.333020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.390678 (E_RNA) where: Base-Base interactions energy: -155.247 where: short stacking energy: -69.368 Base-Backbone interact. energy: -0.115 local terms energy: -79.028159 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 12.058 (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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -253.688206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.688206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.017467 (E_RNA) where: Base-Base interactions energy: -178.691 where: short stacking energy: -79.371 Base-Backbone interact. energy: -0.040 local terms energy: -85.286253 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 10.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -263.936361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.936361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.877079 (E_RNA) where: Base-Base interactions energy: -186.035 where: short stacking energy: -80.266 Base-Backbone interact. energy: -0.007 local terms energy: -87.834927 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 9.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -271.120759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.120759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.080089 (E_RNA) where: Base-Base interactions energy: -198.400 where: short stacking energy: -88.961 Base-Backbone interact. energy: -0.046 local terms energy: -82.633835 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 9.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -265.555798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.555798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.373338 (E_RNA) where: Base-Base interactions energy: -199.349 where: short stacking energy: -83.987 Base-Backbone interact. energy: -0.003 local terms energy: -76.020718 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 9.818 (S_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: 92 Temperature: 1.100000 Total energy: -252.312300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.312300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.420618 (E_RNA) where: Base-Base interactions energy: -181.448 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.009 local terms energy: -80.963191 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -242.900563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.900563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.545645 (E_RNA) where: Base-Base interactions energy: -173.687 where: short stacking energy: -68.349 Base-Backbone interact. energy: 0.347 local terms energy: -79.206036 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 9.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -238.802307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.802307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.284402 (E_RNA) where: Base-Base interactions energy: -165.197 where: short stacking energy: -76.641 Base-Backbone interact. energy: -0.013 local terms energy: -83.075250 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -233.815874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.815874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.039249 (E_RNA) where: Base-Base interactions energy: -170.454 where: short stacking energy: -78.063 Base-Backbone interact. energy: -0.014 local terms energy: -75.570822 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 12.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -211.699559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.699559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.473904 (E_RNA) where: Base-Base interactions energy: -156.608 where: short stacking energy: -74.229 Base-Backbone interact. energy: -0.677 local terms energy: -65.189343 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -2.827 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 10.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -202.099660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.099660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.794089 (E_RNA) where: Base-Base interactions energy: -149.540 where: short stacking energy: -62.588 Base-Backbone interact. energy: -0.101 local terms energy: -61.153382 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -10.699 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -3.624 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -265.995512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.995512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.586391 (E_RNA) where: Base-Base interactions energy: -187.839 where: short stacking energy: -81.219 Base-Backbone interact. energy: -0.092 local terms energy: -86.654966 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -285.292033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.292033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.719148 (E_RNA) where: Base-Base interactions energy: -209.424 where: short stacking energy: -87.096 Base-Backbone interact. energy: -0.164 local terms energy: -85.130769 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -262.511236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.511236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.490872 (E_RNA) where: Base-Base interactions energy: -193.873 where: short stacking energy: -78.990 Base-Backbone interact. energy: -0.047 local terms energy: -79.570787 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 10.980 (S_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: -255.298245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.298245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.685846 (E_RNA) where: Base-Base interactions energy: -182.875 where: short stacking energy: -77.978 Base-Backbone interact. energy: -0.009 local terms energy: -80.802357 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -253.905272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.905272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.111341 (E_RNA) where: Base-Base interactions energy: -184.850 where: short stacking energy: -79.109 Base-Backbone interact. energy: -0.024 local terms energy: -79.237486 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 10.206 (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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -252.045266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.045266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.174453 (E_RNA) where: Base-Base interactions energy: -176.986 where: short stacking energy: -74.951 Base-Backbone interact. energy: -0.071 local terms energy: -85.117622 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 10.129 (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: 93 Temperature: 1.200000 Total energy: -221.882276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.882276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.460912 (E_RNA) where: Base-Base interactions energy: -153.506 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.004 local terms energy: -79.950546 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 11.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -236.748957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.748957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.632733 (E_RNA) where: Base-Base interactions energy: -163.670 where: short stacking energy: -78.105 Base-Backbone interact. energy: -0.006 local terms energy: -82.957581 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -217.677224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.677224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.845223 (E_RNA) where: Base-Base interactions energy: -152.182 where: short stacking energy: -66.087 Base-Backbone interact. energy: -0.032 local terms energy: -74.630875 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: 9.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -199.492193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.492193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.940434 (E_RNA) where: Base-Base interactions energy: -146.151 where: short stacking energy: -60.506 Base-Backbone interact. energy: -0.189 local terms energy: -64.599933 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 11.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -285.134467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.134467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.983486 (E_RNA) where: Base-Base interactions energy: -203.923 where: short stacking energy: -86.252 Base-Backbone interact. energy: -0.034 local terms energy: -90.026250 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -267.356048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.356048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.947160 (E_RNA) where: Base-Base interactions energy: -190.026 where: short stacking energy: -83.828 Base-Backbone interact. energy: -1.465 local terms energy: -83.456257 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 7.591 (S_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: 94 Temperature: 1.000000 Total energy: -260.809406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.809406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.688130 (E_RNA) where: Base-Base interactions energy: -180.678 where: short stacking energy: -81.859 Base-Backbone interact. energy: -0.123 local terms energy: -89.887320 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 9.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -272.533763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.533763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.716882 (E_RNA) where: Base-Base interactions energy: -200.802 where: short stacking energy: -85.579 Base-Backbone interact. energy: -0.168 local terms energy: -81.747354 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -252.187408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.187408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.957064 (E_RNA) where: Base-Base interactions energy: -176.757 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.048 local terms energy: -84.152215 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -259.853971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.853971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.962455 (E_RNA) where: Base-Base interactions energy: -188.012 where: short stacking energy: -79.545 Base-Backbone interact. energy: -0.366 local terms energy: -81.584505 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -233.925274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.925274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.265539 (E_RNA) where: Base-Base interactions energy: -157.402 where: short stacking energy: -68.409 Base-Backbone interact. energy: -0.041 local terms energy: -86.823085 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 10.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -236.993298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.993298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.710666 (E_RNA) where: Base-Base interactions energy: -172.741 where: short stacking energy: -70.662 Base-Backbone interact. energy: -0.263 local terms energy: -71.707323 where: bonds (distance) C4'-P energy: -8.242 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 7.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -219.799947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.799947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.609459 (E_RNA) where: Base-Base interactions energy: -155.124 where: short stacking energy: -70.995 Base-Backbone interact. energy: -0.091 local terms energy: -75.395135 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 10.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -228.433628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.433628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.921546 (E_RNA) where: Base-Base interactions energy: -163.162 where: short stacking energy: -83.806 Base-Backbone interact. energy: -0.130 local terms energy: -75.628845 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -11.585 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 10.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -281.770772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.770772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.577357 (E_RNA) where: Base-Base interactions energy: -201.293 where: short stacking energy: -86.999 Base-Backbone interact. energy: -0.088 local terms energy: -90.196616 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 9.807 (S_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: 95 Temperature: 0.950000 Total energy: -275.113051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.113051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.458135 (E_RNA) where: Base-Base interactions energy: -204.937 where: short stacking energy: -92.006 Base-Backbone interact. energy: -0.179 local terms energy: -81.341877 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 11.345 (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: 95 Temperature: 1.000000 Total energy: -275.875379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.875379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.878945 (E_RNA) where: Base-Base interactions energy: -201.928 where: short stacking energy: -80.814 Base-Backbone interact. energy: -0.001 local terms energy: -82.950220 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 9.004 (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: 95 Temperature: 1.050000 Total energy: -266.467068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.467068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.866124 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -83.243 Base-Backbone interact. energy: -0.140 local terms energy: -82.566298 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 9.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -254.191890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.191890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.297391 (E_RNA) where: Base-Base interactions energy: -175.749 where: short stacking energy: -75.183 Base-Backbone interact. energy: -0.351 local terms energy: -87.197689 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -238.258214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.258214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.331609 (E_RNA) where: Base-Base interactions energy: -166.346 where: short stacking energy: -70.511 Base-Backbone interact. energy: 1.219 local terms energy: -82.204667 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 9.073 (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: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -238.622675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.622675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.368696 (E_RNA) where: Base-Base interactions energy: -176.865 where: short stacking energy: -79.342 Base-Backbone interact. energy: -0.744 local terms energy: -71.760300 where: bonds (distance) C4'-P energy: -9.394 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 10.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -236.611301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.611301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.286576 (E_RNA) where: Base-Base interactions energy: -160.141 where: short stacking energy: -67.403 Base-Backbone interact. energy: -0.009 local terms energy: -87.136649 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -217.308732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.308732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.293170 (E_RNA) where: Base-Base interactions energy: -155.817 where: short stacking energy: -57.321 Base-Backbone interact. energy: -0.136 local terms energy: -71.340515 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 9.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -227.005937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.005937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.295229 (E_RNA) where: Base-Base interactions energy: -159.388 where: short stacking energy: -68.222 Base-Backbone interact. energy: 4.004 local terms energy: -79.911058 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 8.289 (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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -275.326397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.326397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.514220 (E_RNA) where: Base-Base interactions energy: -192.215 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.067 local terms energy: -92.232253 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -283.729200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.729200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.698141 (E_RNA) where: Base-Base interactions energy: -210.387 where: short stacking energy: -90.983 Base-Backbone interact. energy: 0.123 local terms energy: -83.434005 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -276.556594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.556594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.789147 (E_RNA) where: Base-Base interactions energy: -201.840 where: short stacking energy: -84.388 Base-Backbone interact. energy: -0.011 local terms energy: -83.938426 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -271.497974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.497974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.974260 (E_RNA) where: Base-Base interactions energy: -201.173 where: short stacking energy: -85.643 Base-Backbone interact. energy: -0.012 local terms energy: -78.788979 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -257.456386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.456386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.669532 (E_RNA) where: Base-Base interactions energy: -184.888 where: short stacking energy: -83.795 Base-Backbone interact. energy: -0.290 local terms energy: -81.491578 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -239.237133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.237133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.782512 (E_RNA) where: Base-Base interactions energy: -171.264 where: short stacking energy: -71.661 Base-Backbone interact. energy: -0.016 local terms energy: -78.502298 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -246.520679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.520679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.530169 (E_RNA) where: Base-Base interactions energy: -170.065 where: short stacking energy: -75.750 Base-Backbone interact. energy: -0.002 local terms energy: -85.463290 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 9.009 (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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -232.243589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.243589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.233333 (E_RNA) where: Base-Base interactions energy: -160.387 where: short stacking energy: -61.110 Base-Backbone interact. energy: -0.035 local terms energy: -81.811804 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 9.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -220.652288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.652288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.680018 (E_RNA) where: Base-Base interactions energy: -161.237 where: short stacking energy: -65.368 Base-Backbone interact. energy: 0.281 local terms energy: -69.724642 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 10.028 (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: 96 Temperature: 1.350000 Total energy: -232.810760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.810760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.708827 (E_RNA) where: Base-Base interactions energy: -164.049 where: short stacking energy: -73.015 Base-Backbone interact. energy: -0.050 local terms energy: -77.609238 where: bonds (distance) C4'-P energy: -10.228 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 8.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -264.265242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.265242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.427409 (E_RNA) where: Base-Base interactions energy: -188.688 where: short stacking energy: -78.558 Base-Backbone interact. energy: -0.708 local terms energy: -84.031200 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -278.798866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.798866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.295275 (E_RNA) where: Base-Base interactions energy: -201.777 where: short stacking energy: -84.393 Base-Backbone interact. energy: -0.003 local terms energy: -85.515380 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 8.496 (S_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: -275.895998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.895998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.777624 (E_RNA) where: Base-Base interactions energy: -202.202 where: short stacking energy: -81.508 Base-Backbone interact. energy: -0.003 local terms energy: -82.572397 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -259.144072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.144072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.725575 (E_RNA) where: Base-Base interactions energy: -185.960 where: short stacking energy: -82.780 Base-Backbone interact. energy: -0.017 local terms energy: -81.748572 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 8.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -254.589199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.589199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.010993 (E_RNA) where: Base-Base interactions energy: -181.596 where: short stacking energy: -78.386 Base-Backbone interact. energy: -0.047 local terms energy: -82.367351 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -245.709668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.709668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.120100 (E_RNA) where: Base-Base interactions energy: -169.700 where: short stacking energy: -70.695 Base-Backbone interact. energy: -0.062 local terms energy: -86.357851 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -230.825728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.825728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.363771 (E_RNA) where: Base-Base interactions energy: -172.553 where: short stacking energy: -73.866 Base-Backbone interact. energy: -0.025 local terms energy: -67.786435 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -244.654054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.654054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.814824 (E_RNA) where: Base-Base interactions energy: -176.273 where: short stacking energy: -79.073 Base-Backbone interact. energy: 1.063 local terms energy: -78.604828 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -10.121 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 9.161 (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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -217.135364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.135364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.901620 (E_RNA) where: Base-Base interactions energy: -148.204 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.000 local terms energy: -78.697085 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -228.342842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.342842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.493609 (E_RNA) where: Base-Base interactions energy: -156.861 where: short stacking energy: -68.314 Base-Backbone interact. energy: -0.486 local terms energy: -81.147009 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 10.151 (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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -278.941735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.941735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.503797 (E_RNA) where: Base-Base interactions energy: -205.150 where: short stacking energy: -87.203 Base-Backbone interact. energy: -0.005 local terms energy: -82.348711 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -261.967060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.967060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.138099 (E_RNA) where: Base-Base interactions energy: -183.260 where: short stacking energy: -82.667 Base-Backbone interact. energy: -0.268 local terms energy: -89.609882 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 11.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -259.469281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.469281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.987044 (E_RNA) where: Base-Base interactions energy: -183.515 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.056 local terms energy: -84.416445 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -269.200235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.200235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.273367 (E_RNA) where: Base-Base interactions energy: -198.840 where: short stacking energy: -79.441 Base-Backbone interact. energy: -0.002 local terms energy: -79.431672 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -251.611585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.611585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.810543 (E_RNA) where: Base-Base interactions energy: -173.899 where: short stacking energy: -74.425 Base-Backbone interact. energy: -0.093 local terms energy: -87.818765 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 10.199 (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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -242.770597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.770597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.724105 (E_RNA) where: Base-Base interactions energy: -165.175 where: short stacking energy: -72.033 Base-Backbone interact. energy: -0.010 local terms energy: -87.538733 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 9.954 (S_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: 98 Temperature: 1.200000 Total energy: -243.738640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.738640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.557308 (E_RNA) where: Base-Base interactions energy: -171.535 where: short stacking energy: -74.120 Base-Backbone interact. energy: -0.242 local terms energy: -82.780633 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 10.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -229.348306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.348306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.757692 (E_RNA) where: Base-Base interactions energy: -176.393 where: short stacking energy: -65.841 Base-Backbone interact. energy: -1.177 local terms energy: -61.187263 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -15.313 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. 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: -219.253197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.253197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.919755 (E_RNA) where: Base-Base interactions energy: -161.744 where: short stacking energy: -70.052 Base-Backbone interact. energy: -0.015 local terms energy: -68.161335 where: bonds (distance) C4'-P energy: -8.182 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 10.667 (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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -215.989122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.989122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.754580 (E_RNA) where: Base-Base interactions energy: -160.560 where: short stacking energy: -68.943 Base-Backbone interact. energy: -0.073 local terms energy: -67.122155 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 11.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -267.104881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.104881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.089669 (E_RNA) where: Base-Base interactions energy: -183.006 where: short stacking energy: -76.866 Base-Backbone interact. energy: -0.067 local terms energy: -93.017373 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 8.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -258.296991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.296991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.890959 (E_RNA) where: Base-Base interactions energy: -182.973 where: short stacking energy: -75.059 Base-Backbone interact. energy: -0.200 local terms energy: -83.717377 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -260.847931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.847931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.386911 (E_RNA) where: Base-Base interactions energy: -192.971 where: short stacking energy: -82.326 Base-Backbone interact. energy: -0.003 local terms energy: -77.412927 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -256.460626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.460626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.086626 (E_RNA) where: Base-Base interactions energy: -190.366 where: short stacking energy: -78.726 Base-Backbone interact. energy: -0.019 local terms energy: -73.701898 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -253.725336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.725336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.787150 (E_RNA) where: Base-Base interactions energy: -181.860 where: short stacking energy: -72.013 Base-Backbone interact. energy: -0.065 local terms energy: -81.862173 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 10.062 (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: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -237.384309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.384309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.905130 (E_RNA) where: Base-Base interactions energy: -163.681 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.027 local terms energy: -83.197266 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. 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: -238.762164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.762164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.145527 (E_RNA) where: Base-Base interactions energy: -166.584 where: short stacking energy: -62.451 Base-Backbone interact. energy: -0.351 local terms energy: -82.209821 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 10.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -237.161746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.161746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.111310 (E_RNA) where: Base-Base interactions energy: -166.551 where: short stacking energy: -72.575 Base-Backbone interact. energy: -0.016 local terms energy: -79.544326 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 8.950 (S_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: 99 Temperature: 1.300000 Total energy: -229.312803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.312803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.146550 (E_RNA) where: Base-Base interactions energy: -167.944 where: short stacking energy: -74.606 Base-Backbone interact. energy: -0.101 local terms energy: -71.101782 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -199.241287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.241287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.345473 (E_RNA) where: Base-Base interactions energy: -153.312 where: short stacking energy: -57.370 Base-Backbone interact. energy: -0.110 local terms energy: -55.922902 where: bonds (distance) C4'-P energy: -8.529 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 10.104 (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: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -278.703117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.703117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.910152 (E_RNA) where: Base-Base interactions energy: -199.509 where: short stacking energy: -86.090 Base-Backbone interact. energy: -0.013 local terms energy: -89.387914 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 10.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -275.333465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.333465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.006692 (E_RNA) where: Base-Base interactions energy: -198.437 where: short stacking energy: -84.190 Base-Backbone interact. energy: -0.086 local terms energy: -85.483213 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -263.007225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.007225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.387036 (E_RNA) where: Base-Base interactions energy: -185.053 where: short stacking energy: -80.665 Base-Backbone interact. energy: 0.424 local terms energy: -88.757444 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -9.661 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 10.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -265.799580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.799580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.962802 (E_RNA) where: Base-Base interactions energy: -202.618 where: short stacking energy: -85.276 Base-Backbone interact. energy: -0.695 local terms energy: -70.648941 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -264.304976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.304976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.068389 (E_RNA) where: Base-Base interactions energy: -193.942 where: short stacking energy: -76.042 Base-Backbone interact. energy: -0.238 local terms energy: -79.888833 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 9.763 (S_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: -260.149836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.149836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.901949 (E_RNA) where: Base-Base interactions energy: -175.965 where: short stacking energy: -77.424 Base-Backbone interact. energy: -0.074 local terms energy: -93.862609 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 9.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -241.812573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.812573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.392303 (E_RNA) where: Base-Base interactions energy: -169.164 where: short stacking energy: -68.722 Base-Backbone interact. energy: -0.082 local terms energy: -81.146639 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -251.653599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.653599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.865710 (E_RNA) where: Base-Base interactions energy: -179.173 where: short stacking energy: -78.397 Base-Backbone interact. energy: -0.010 local terms energy: -81.683176 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 9.212 (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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -207.549674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.549674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.741829 (E_RNA) where: Base-Base interactions energy: -149.919 where: short stacking energy: -66.778 Base-Backbone interact. energy: -0.050 local terms energy: -68.772987 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -9.639 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 11.192 (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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -227.038464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.038464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.420289 (E_RNA) where: Base-Base interactions energy: -161.699 where: short stacking energy: -74.481 Base-Backbone interact. energy: -0.039 local terms energy: -74.681960 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -9.926 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 9.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -280.466263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.466263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.454679 (E_RNA) where: Base-Base interactions energy: -200.126 where: short stacking energy: -89.917 Base-Backbone interact. energy: -0.005 local terms energy: -90.323595 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 9.988 (S_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: 101 Temperature: 0.950000 Total energy: -274.830231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.830231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.725438 (E_RNA) where: Base-Base interactions energy: -191.803 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.011 local terms energy: -91.910895 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 8.895 (S_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: -276.275436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.275436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.870955 (E_RNA) where: Base-Base interactions energy: -200.141 where: short stacking energy: -85.991 Base-Backbone interact. energy: -0.123 local terms energy: -85.607352 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 9.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -269.379037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.379037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.811783 (E_RNA) where: Base-Base interactions energy: -200.664 where: short stacking energy: -80.320 Base-Backbone interact. energy: -0.014 local terms energy: -78.133614 where: bonds (distance) C4'-P energy: -8.163 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 9.433 (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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -255.015007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.015007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.475589 (E_RNA) where: Base-Base interactions energy: -174.828 where: short stacking energy: -71.762 Base-Backbone interact. energy: -0.002 local terms energy: -88.645643 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -243.170333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.170333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.842430 (E_RNA) where: Base-Base interactions energy: -164.211 where: short stacking energy: -65.246 Base-Backbone interact. energy: -0.004 local terms energy: -88.627520 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -247.945778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.945778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.433341 (E_RNA) where: Base-Base interactions energy: -174.159 where: short stacking energy: -76.803 Base-Backbone interact. energy: -0.235 local terms energy: -82.039094 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -214.611223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.611223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.680201 (E_RNA) where: Base-Base interactions energy: -154.325 where: short stacking energy: -65.887 Base-Backbone interact. energy: 0.444 local terms energy: -71.799538 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 11.069 (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: 101 Temperature: 1.300000 Total energy: -216.758852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.758852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.760460 (E_RNA) where: Base-Base interactions energy: -155.544 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.102 local terms energy: -70.113867 where: bonds (distance) C4'-P energy: -9.924 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 9.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -233.819953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.819953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.363349 (E_RNA) where: Base-Base interactions energy: -164.302 where: short stacking energy: -64.914 Base-Backbone interact. energy: -0.013 local terms energy: -80.048899 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 10.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -268.260384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.260384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.259012 (E_RNA) where: Base-Base interactions energy: -188.470 where: short stacking energy: -81.196 Base-Backbone interact. energy: -0.123 local terms energy: -88.666228 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 8.999 (S_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: 102 Temperature: 0.950000 Total energy: -270.809239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.809239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.763152 (E_RNA) where: Base-Base interactions energy: -195.338 where: short stacking energy: -80.545 Base-Backbone interact. energy: -0.000 local terms energy: -84.424575 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 8.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -265.522485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.522485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.862696 (E_RNA) where: Base-Base interactions energy: -192.439 where: short stacking energy: -80.993 Base-Backbone interact. energy: -0.008 local terms energy: -82.416117 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -260.419168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.419168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.236984 (E_RNA) where: Base-Base interactions energy: -181.993 where: short stacking energy: -73.732 Base-Backbone interact. energy: -0.106 local terms energy: -87.138350 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -264.523768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.523768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.618472 (E_RNA) where: Base-Base interactions energy: -190.645 where: short stacking energy: -77.222 Base-Backbone interact. energy: -0.123 local terms energy: -82.849542 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -247.985582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.985582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.215013 (E_RNA) where: Base-Base interactions energy: -173.090 where: short stacking energy: -74.980 Base-Backbone interact. energy: -0.005 local terms energy: -85.120327 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 10.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -236.854821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.854821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.769212 (E_RNA) where: Base-Base interactions energy: -160.496 where: short stacking energy: -67.645 Base-Backbone interact. energy: -0.623 local terms energy: -83.650404 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -222.076379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.076379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.052283 (E_RNA) where: Base-Base interactions energy: -160.694 where: short stacking energy: -66.553 Base-Backbone interact. energy: 0.656 local terms energy: -72.014483 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 9.976 (S_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: 102 Temperature: 1.300000 Total energy: -244.632826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.632826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.602803 (E_RNA) where: Base-Base interactions energy: -172.870 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.003 local terms energy: -81.730667 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -10.541 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 9.970 (S_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: 102 Temperature: 1.350000 Total energy: -207.084469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.084469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.599716 (E_RNA) where: Base-Base interactions energy: -144.929 where: short stacking energy: -57.057 Base-Backbone interact. energy: -0.241 local terms energy: -73.428752 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -271.750049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.750049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.605905 (E_RNA) where: Base-Base interactions energy: -189.624 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.227 local terms energy: -91.754692 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 9.856 (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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -265.269550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.269550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.455915 (E_RNA) where: Base-Base interactions energy: -186.794 where: short stacking energy: -85.514 Base-Backbone interact. energy: -0.002 local terms energy: -88.660115 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 10.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -266.314597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.314597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.479417 (E_RNA) where: Base-Base interactions energy: -189.974 where: short stacking energy: -82.906 Base-Backbone interact. energy: -0.001 local terms energy: -86.503991 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 10.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -271.746529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.746529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.858099 (E_RNA) where: Base-Base interactions energy: -200.544 where: short stacking energy: -83.498 Base-Backbone interact. energy: -0.002 local terms energy: -80.312477 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 9.112 (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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -250.830201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.830201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.504523 (E_RNA) where: Base-Base interactions energy: -176.943 where: short stacking energy: -72.151 Base-Backbone interact. energy: -0.003 local terms energy: -83.558355 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 9.674 (S_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: 103 Temperature: 1.150000 Total energy: -258.647925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.647925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.105734 (E_RNA) where: Base-Base interactions energy: -181.105 where: short stacking energy: -78.893 Base-Backbone interact. energy: -0.018 local terms energy: -86.982845 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 9.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -248.107206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.107206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.671132 (E_RNA) where: Base-Base interactions energy: -184.567 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.000 local terms energy: -73.103399 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -244.804850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.804850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.619978 (E_RNA) where: Base-Base interactions energy: -180.864 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.110 local terms energy: -72.646546 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -10.234 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 8.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -232.326352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.326352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.366198 (E_RNA) where: Base-Base interactions energy: -170.813 where: short stacking energy: -74.612 Base-Backbone interact. energy: -0.006 local terms energy: -71.547160 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 10.040 (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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -213.442531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.442531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.952211 (E_RNA) where: Base-Base interactions energy: -154.415 where: short stacking energy: -75.861 Base-Backbone interact. energy: -0.001 local terms energy: -66.536059 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 7.510 (S_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: -282.886795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.886795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.690016 (E_RNA) where: Base-Base interactions energy: -210.564 where: short stacking energy: -84.363 Base-Backbone interact. energy: -0.508 local terms energy: -81.618878 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 9.803 (S_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: -263.335862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.335862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.317428 (E_RNA) where: Base-Base interactions energy: -188.312 where: short stacking energy: -80.544 Base-Backbone interact. energy: -0.120 local terms energy: -83.885762 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 8.982 (S_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: 104 Temperature: 1.000000 Total energy: -280.581136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.581136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.961783 (E_RNA) where: Base-Base interactions energy: -201.309 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.023 local terms energy: -88.630299 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 9.381 (S_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: 104 Temperature: 1.050000 Total energy: -254.841255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.841255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.928727 (E_RNA) where: Base-Base interactions energy: -186.240 where: short stacking energy: -73.242 Base-Backbone interact. energy: -0.015 local terms energy: -77.673251 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -10.244 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -255.428482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.428482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.718523 (E_RNA) where: Base-Base interactions energy: -179.292 where: short stacking energy: -76.831 Base-Backbone interact. energy: -0.036 local terms energy: -85.390803 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -263.205014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.205014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.236870 (E_RNA) where: Base-Base interactions energy: -181.758 where: short stacking energy: -76.250 Base-Backbone interact. energy: -0.122 local terms energy: -91.357216 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 10.032 (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: 104 Temperature: 1.200000 Total energy: -246.197910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.197910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.135351 (E_RNA) where: Base-Base interactions energy: -173.707 where: short stacking energy: -72.254 Base-Backbone interact. energy: -0.056 local terms energy: -81.371790 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -239.831212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.831212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.489458 (E_RNA) where: Base-Base interactions energy: -169.662 where: short stacking energy: -69.348 Base-Backbone interact. energy: -0.704 local terms energy: -79.123454 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 9.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -214.018838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.018838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.866924 (E_RNA) where: Base-Base interactions energy: -153.532 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.106 local terms energy: -70.228927 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -10.941 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -241.337503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.337503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.376077 (E_RNA) where: Base-Base interactions energy: -178.377 where: short stacking energy: -76.028 Base-Backbone interact. energy: -0.133 local terms energy: -74.866293 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 12.039 (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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -288.310219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.310219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.453078 (E_RNA) where: Base-Base interactions energy: -212.143 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.066 local terms energy: -85.243406 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 9.143 (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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -267.450572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.450572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.597685 (E_RNA) where: Base-Base interactions energy: -184.758 where: short stacking energy: -75.540 Base-Backbone interact. energy: -0.086 local terms energy: -91.753554 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -280.381266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.381266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.898390 (E_RNA) where: Base-Base interactions energy: -207.258 where: short stacking energy: -87.745 Base-Backbone interact. energy: -0.055 local terms energy: -81.584929 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 8.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -252.649323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.649323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.375336 (E_RNA) where: Base-Base interactions energy: -174.405 where: short stacking energy: -72.027 Base-Backbone interact. energy: -0.048 local terms energy: -87.922036 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -250.465625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.465625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.942969 (E_RNA) where: Base-Base interactions energy: -167.904 where: short stacking energy: -72.632 Base-Backbone interact. energy: -0.000 local terms energy: -92.038222 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -254.277384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.277384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.393884 (E_RNA) where: Base-Base interactions energy: -180.134 where: short stacking energy: -78.959 Base-Backbone interact. energy: -0.002 local terms energy: -83.257756 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 9.117 (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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -242.912316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.912316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.025903 (E_RNA) where: Base-Base interactions energy: -171.276 where: short stacking energy: -71.361 Base-Backbone interact. energy: -0.007 local terms energy: -80.743732 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 9.114 (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: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -249.967761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.967761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.100945 (E_RNA) where: Base-Base interactions energy: -186.150 where: short stacking energy: -76.200 Base-Backbone interact. energy: -0.001 local terms energy: -72.949085 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 9.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -200.312829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.312829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.018021 (E_RNA) where: Base-Base interactions energy: -136.021 where: short stacking energy: -44.614 Base-Backbone interact. energy: -1.067 local terms energy: -76.929957 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -11.878 Dist. restrs. and SS energy: 13.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -218.178126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.178126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.090825 (E_RNA) where: Base-Base interactions energy: -157.308 where: short stacking energy: -74.118 Base-Backbone interact. energy: -0.306 local terms energy: -69.477526 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -275.385507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.385507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.193985 (E_RNA) where: Base-Base interactions energy: -196.763 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.002 local terms energy: -88.429255 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. 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: -282.644338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.644338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.332101 (E_RNA) where: Base-Base interactions energy: -205.644 where: short stacking energy: -88.475 Base-Backbone interact. energy: -0.000 local terms energy: -86.687812 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 9.688 (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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -276.279286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.279286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.710883 (E_RNA) where: Base-Base interactions energy: -195.590 where: short stacking energy: -82.970 Base-Backbone interact. energy: -0.150 local terms energy: -90.970396 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -264.088709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.088709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.710287 (E_RNA) where: Base-Base interactions energy: -188.790 where: short stacking energy: -76.178 Base-Backbone interact. energy: -0.000 local terms energy: -84.919762 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -262.000615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.000615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.078138 (E_RNA) where: Base-Base interactions energy: -189.501 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.007 local terms energy: -81.570297 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 9.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -259.488116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.488116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.594823 (E_RNA) where: Base-Base interactions energy: -177.351 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.010 local terms energy: -93.233803 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 11.107 (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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -245.982997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.982997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.759382 (E_RNA) where: Base-Base interactions energy: -181.971 where: short stacking energy: -81.495 Base-Backbone interact. energy: -0.005 local terms energy: -71.783104 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 7.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -238.672652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.672652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.149849 (E_RNA) where: Base-Base interactions energy: -172.467 where: short stacking energy: -72.345 Base-Backbone interact. energy: -0.657 local terms energy: -75.025641 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -234.680818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.680818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.462632 (E_RNA) where: Base-Base interactions energy: -158.556 where: short stacking energy: -66.158 Base-Backbone interact. energy: -0.001 local terms energy: -85.905292 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -178.895512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.895512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.111117 (E_RNA) where: Base-Base interactions energy: -126.377 where: short stacking energy: -52.908 Base-Backbone interact. energy: 0.087 local terms energy: -67.820836 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 15.216 (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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -290.312782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.312782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.408070 (E_RNA) where: Base-Base interactions energy: -208.303 where: short stacking energy: -90.478 Base-Backbone interact. energy: -0.213 local terms energy: -90.891384 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -271.256659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.256659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.153094 (E_RNA) where: Base-Base interactions energy: -185.688 where: short stacking energy: -80.693 Base-Backbone interact. energy: -0.280 local terms energy: -95.184875 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 9.896 (S_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: 107 Temperature: 1.000000 Total energy: -276.473280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.473280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.566969 (E_RNA) where: Base-Base interactions energy: -205.806 where: short stacking energy: -82.519 Base-Backbone interact. energy: -0.434 local terms energy: -79.326641 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 9.094 (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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -267.308910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.308910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.528777 (E_RNA) where: Base-Base interactions energy: -188.954 where: short stacking energy: -82.200 Base-Backbone interact. energy: 1.098 local terms energy: -89.672634 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -246.534870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.534870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.061832 (E_RNA) where: Base-Base interactions energy: -174.037 where: short stacking energy: -73.790 Base-Backbone interact. energy: -0.086 local terms energy: -80.938364 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -250.346004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.346004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.481472 (E_RNA) where: Base-Base interactions energy: -173.290 where: short stacking energy: -74.042 Base-Backbone interact. energy: -0.072 local terms energy: -86.119242 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 9.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -243.917687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.917687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.029637 (E_RNA) where: Base-Base interactions energy: -176.905 where: short stacking energy: -71.798 Base-Backbone interact. energy: -0.029 local terms energy: -77.095268 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 10.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -234.652548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.652548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.947985 (E_RNA) where: Base-Base interactions energy: -167.228 where: short stacking energy: -73.362 Base-Backbone interact. energy: -0.027 local terms energy: -77.693479 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 10.295 (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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -233.859312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.859312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.860829 (E_RNA) where: Base-Base interactions energy: -162.709 where: short stacking energy: -76.464 Base-Backbone interact. energy: -0.001 local terms energy: -80.150134 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 9.002 (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: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -205.886997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.886997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.616502 (E_RNA) where: Base-Base interactions energy: -144.080 where: short stacking energy: -55.580 Base-Backbone interact. energy: -0.194 local terms energy: -71.343294 where: bonds (distance) C4'-P energy: -9.238 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 9.730 (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: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -268.105380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.105380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.301253 (E_RNA) where: Base-Base interactions energy: -188.513 where: short stacking energy: -83.276 Base-Backbone interact. energy: -0.038 local terms energy: -88.749773 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 9.196 (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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -289.413317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.413317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.543872 (E_RNA) where: Base-Base interactions energy: -214.163 where: short stacking energy: -91.432 Base-Backbone interact. energy: -0.009 local terms energy: -84.371562 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 9.131 (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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -280.201975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.201975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.930327 (E_RNA) where: Base-Base interactions energy: -205.248 where: short stacking energy: -86.479 Base-Backbone interact. energy: -0.680 local terms energy: -85.001602 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 10.728 (S_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: 108 Temperature: 1.050000 Total energy: -254.983539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.983539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.670456 (E_RNA) where: Base-Base interactions energy: -183.384 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.097 local terms energy: -81.189279 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 9.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -254.315334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.315334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.584392 (E_RNA) where: Base-Base interactions energy: -183.530 where: short stacking energy: -76.440 Base-Backbone interact. energy: -0.632 local terms energy: -80.422936 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 10.269 (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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -250.894510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.894510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.715640 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.002 local terms energy: -66.553271 where: bonds (distance) C4'-P energy: -9.603 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -238.451008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.451008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.243288 (E_RNA) where: Base-Base interactions energy: -169.918 where: short stacking energy: -67.409 Base-Backbone interact. energy: -0.147 local terms energy: -78.178231 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -242.044897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.044897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.863507 (E_RNA) where: Base-Base interactions energy: -170.114 where: short stacking energy: -70.393 Base-Backbone interact. energy: -0.001 local terms energy: -81.748922 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 9.819 (S_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: 108 Temperature: 1.300000 Total energy: -219.334718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.334718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.939188 (E_RNA) where: Base-Base interactions energy: -150.595 where: short stacking energy: -69.970 Base-Backbone interact. energy: -0.006 local terms energy: -79.337883 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 10.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -206.073307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.073307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.766426 (E_RNA) where: Base-Base interactions energy: -149.584 where: short stacking energy: -64.774 Base-Backbone interact. energy: -0.004 local terms energy: -65.178567 where: bonds (distance) C4'-P energy: -5.951 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 8.693 (S_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: -286.870191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.870191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.524161 (E_RNA) where: Base-Base interactions energy: -209.887 where: short stacking energy: -88.714 Base-Backbone interact. energy: -0.060 local terms energy: -86.577785 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -3.092 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 9.654 (S_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: 109 Temperature: 0.950000 Total energy: -281.706446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.706446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.744812 (E_RNA) where: Base-Base interactions energy: -201.783 where: short stacking energy: -81.124 Base-Backbone interact. energy: -0.163 local terms energy: -89.798501 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 10.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -273.715161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.715161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.179036 (E_RNA) where: Base-Base interactions energy: -194.872 where: short stacking energy: -83.211 Base-Backbone interact. energy: -0.403 local terms energy: -87.903765 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -260.347400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.347400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.228413 (E_RNA) where: Base-Base interactions energy: -183.696 where: short stacking energy: -76.277 Base-Backbone interact. energy: -0.067 local terms energy: -85.465303 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 8.881 (S_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: 109 Temperature: 1.100000 Total energy: -253.187053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.187053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.640948 (E_RNA) where: Base-Base interactions energy: -181.822 where: short stacking energy: -77.338 Base-Backbone interact. energy: -0.698 local terms energy: -81.120192 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 10.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -249.846394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.846394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.563851 (E_RNA) where: Base-Base interactions energy: -174.545 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.324 local terms energy: -83.694416 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -244.425160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.425160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.544366 (E_RNA) where: Base-Base interactions energy: -173.433 where: short stacking energy: -69.125 Base-Backbone interact. energy: 0.742 local terms energy: -79.852578 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 8.119 (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: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -231.585654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.585654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.329951 (E_RNA) where: Base-Base interactions energy: -161.554 where: short stacking energy: -68.433 Base-Backbone interact. energy: -0.000 local terms energy: -78.775329 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -220.903081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.903081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.067229 (E_RNA) where: Base-Base interactions energy: -148.527 where: short stacking energy: -66.119 Base-Backbone interact. energy: -0.025 local terms energy: -82.514647 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 10.164 (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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -192.432539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.432539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.328719 (E_RNA) where: Base-Base interactions energy: -140.994 where: short stacking energy: -48.648 Base-Backbone interact. energy: -1.109 local terms energy: -59.225223 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 8.896 (S_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: 110 Temperature: 0.900000 Total energy: -283.975646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.975646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.341511 (E_RNA) where: Base-Base interactions energy: -208.797 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.032 local terms energy: -84.512399 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -283.735512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.735512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.757571 (E_RNA) where: Base-Base interactions energy: -206.816 where: short stacking energy: -85.497 Base-Backbone interact. energy: -0.018 local terms energy: -85.923722 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 9.022 (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: 110 Temperature: 1.000000 Total energy: -257.673951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.673951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.553828 (E_RNA) where: Base-Base interactions energy: -180.152 where: short stacking energy: -76.423 Base-Backbone interact. energy: -0.018 local terms energy: -86.384205 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 8.880 (S_DIST_RNA) chem. 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: -278.471305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.471305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.443917 (E_RNA) where: Base-Base interactions energy: -202.332 where: short stacking energy: -86.051 Base-Backbone interact. energy: 0.629 local terms energy: -85.740720 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 8.973 (S_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: 110 Temperature: 1.100000 Total energy: -250.250554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.250554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.070399 (E_RNA) where: Base-Base interactions energy: -170.971 where: short stacking energy: -73.326 Base-Backbone interact. energy: -0.005 local terms energy: -88.094570 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -240.271735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.271735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.661261 (E_RNA) where: Base-Base interactions energy: -171.294 where: short stacking energy: -69.393 Base-Backbone interact. energy: 0.796 local terms energy: -79.162910 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -246.248353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.248353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.575723 (E_RNA) where: Base-Base interactions energy: -175.065 where: short stacking energy: -73.992 Base-Backbone interact. energy: -0.044 local terms energy: -80.466989 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -234.522228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.522228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.625895 (E_RNA) where: Base-Base interactions energy: -165.922 where: short stacking energy: -71.566 Base-Backbone interact. energy: -0.415 local terms energy: -79.288720 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 11.104 (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: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -225.700676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.700676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.070648 (E_RNA) where: Base-Base interactions energy: -166.046 where: short stacking energy: -68.097 Base-Backbone interact. energy: -0.776 local terms energy: -69.248693 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 10.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -228.086571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.086571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.877715 (E_RNA) where: Base-Base interactions energy: -164.691 where: short stacking energy: -73.912 Base-Backbone interact. energy: -0.090 local terms energy: -73.096813 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -282.875632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.875632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.476303 (E_RNA) where: Base-Base interactions energy: -213.950 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.662 local terms energy: -77.863556 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 9.601 (S_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: 111 Temperature: 0.950000 Total energy: -276.424419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.424419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.232871 (E_RNA) where: Base-Base interactions energy: -200.384 where: short stacking energy: -87.604 Base-Backbone interact. energy: -0.287 local terms energy: -85.561388 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 9.808 (S_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: 111 Temperature: 1.000000 Total energy: -275.538629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.538629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.558754 (E_RNA) where: Base-Base interactions energy: -203.501 where: short stacking energy: -78.029 Base-Backbone interact. energy: -0.003 local terms energy: -81.054599 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -258.013891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.013891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.374902 (E_RNA) where: Base-Base interactions energy: -182.935 where: short stacking energy: -78.875 Base-Backbone interact. energy: 0.243 local terms energy: -84.683499 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 9.361 (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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -254.224408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.224408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.523010 (E_RNA) where: Base-Base interactions energy: -183.349 where: short stacking energy: -84.007 Base-Backbone interact. energy: -0.001 local terms energy: -81.172891 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -9.254 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 10.299 (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: 111 Temperature: 1.150000 Total energy: -243.827897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.827897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.340310 (E_RNA) where: Base-Base interactions energy: -178.617 where: short stacking energy: -74.698 Base-Backbone interact. energy: -0.009 local terms energy: -73.714890 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -3.029 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -239.812554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.812554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.578954 (E_RNA) where: Base-Base interactions energy: -171.539 where: short stacking energy: -75.954 Base-Backbone interact. energy: -0.002 local terms energy: -78.037771 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -239.575895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.575895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.950299 (E_RNA) where: Base-Base interactions energy: -170.454 where: short stacking energy: -75.766 Base-Backbone interact. energy: -0.002 local terms energy: -79.494229 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 10.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -233.914263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.914263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.200048 (E_RNA) where: Base-Base interactions energy: -167.046 where: short stacking energy: -72.844 Base-Backbone interact. energy: -0.139 local terms energy: -76.015489 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -227.255201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.255201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.931017 (E_RNA) where: Base-Base interactions energy: -168.868 where: short stacking energy: -68.187 Base-Backbone interact. energy: -0.050 local terms energy: -69.012562 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 10.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -286.071460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.071460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.018442 (E_RNA) where: Base-Base interactions energy: -207.086 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.027 local terms energy: -87.905690 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 8.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -265.184244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.184244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.963361 (E_RNA) where: Base-Base interactions energy: -187.735 where: short stacking energy: -87.446 Base-Backbone interact. energy: -0.025 local terms energy: -87.202708 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -275.398151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.398151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.699260 (E_RNA) where: Base-Base interactions energy: -202.031 where: short stacking energy: -83.276 Base-Backbone interact. energy: -0.692 local terms energy: -81.976790 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -253.927074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.927074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.086754 (E_RNA) where: Base-Base interactions energy: -175.365 where: short stacking energy: -74.901 Base-Backbone interact. energy: -0.590 local terms energy: -89.131765 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 11.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -255.822131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.822131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.365678 (E_RNA) where: Base-Base interactions energy: -176.795 where: short stacking energy: -78.188 Base-Backbone interact. energy: -0.008 local terms energy: -88.562440 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 9.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -244.311221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.311221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.018699 (E_RNA) where: Base-Base interactions energy: -177.786 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.001 local terms energy: -75.232137 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 8.707 (S_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: 112 Temperature: 1.200000 Total energy: -248.637851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.637851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.753039 (E_RNA) where: Base-Base interactions energy: -181.718 where: short stacking energy: -76.791 Base-Backbone interact. energy: 1.481 local terms energy: -77.515608 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -10.443 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 9.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -235.402138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.402138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.276846 (E_RNA) where: Base-Base interactions energy: -171.549 where: short stacking energy: -80.333 Base-Backbone interact. energy: -0.002 local terms energy: -73.725066 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -230.042203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.042203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.172995 (E_RNA) where: Base-Base interactions energy: -164.680 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.048 local terms energy: -73.445194 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -219.288414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.288414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.842436 (E_RNA) where: Base-Base interactions energy: -156.841 where: short stacking energy: -59.977 Base-Backbone interact. energy: -0.004 local terms energy: -73.998225 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 11.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -277.292903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.292903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.386416 (E_RNA) where: Base-Base interactions energy: -196.376 where: short stacking energy: -80.145 Base-Backbone interact. energy: -0.000 local terms energy: -90.010016 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -274.552338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.552338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.747656 (E_RNA) where: Base-Base interactions energy: -198.931 where: short stacking energy: -76.882 Base-Backbone interact. energy: -0.050 local terms energy: -84.765779 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 9.195 (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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -260.410602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.410602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.318405 (E_RNA) where: Base-Base interactions energy: -185.608 where: short stacking energy: -82.796 Base-Backbone interact. energy: -0.001 local terms energy: -84.709435 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 9.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -273.996165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.996165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.326479 (E_RNA) where: Base-Base interactions energy: -200.082 where: short stacking energy: -82.469 Base-Backbone interact. energy: -0.011 local terms energy: -84.233088 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 10.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -242.913869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.913869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.614018 (E_RNA) where: Base-Base interactions energy: -180.096 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.020 local terms energy: -71.498204 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -4.054 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 8.700 (S_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: -253.479552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.479552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.537887 (E_RNA) where: Base-Base interactions energy: -172.684 where: short stacking energy: -77.714 Base-Backbone interact. energy: -0.041 local terms energy: -89.813534 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -246.840981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.840981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.509884 (E_RNA) where: Base-Base interactions energy: -174.423 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.039 local terms energy: -82.048204 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -227.162801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.162801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.804255 (E_RNA) where: Base-Base interactions energy: -161.844 where: short stacking energy: -68.811 Base-Backbone interact. energy: -0.623 local terms energy: -74.337137 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -220.738408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.738408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.648100 (E_RNA) where: Base-Base interactions energy: -162.269 where: short stacking energy: -72.174 Base-Backbone interact. energy: -0.019 local terms energy: -68.360205 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 9.910 (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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -218.468257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.468257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.809470 (E_RNA) where: Base-Base interactions energy: -156.581 where: short stacking energy: -68.450 Base-Backbone interact. energy: -0.027 local terms energy: -72.201216 where: bonds (distance) C4'-P energy: -5.682 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 10.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -280.706155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.706155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.917183 (E_RNA) where: Base-Base interactions energy: -202.546 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.563 local terms energy: -87.808134 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 10.211 (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: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -269.949844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.949844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.257744 (E_RNA) where: Base-Base interactions energy: -193.119 where: short stacking energy: -78.840 Base-Backbone interact. energy: -0.001 local terms energy: -86.137564 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 9.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -275.192064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.192064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.508064 (E_RNA) where: Base-Base interactions energy: -197.020 where: short stacking energy: -83.872 Base-Backbone interact. energy: -0.001 local terms energy: -86.486848 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -276.454299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.454299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.154653 (E_RNA) where: Base-Base interactions energy: -203.271 where: short stacking energy: -80.668 Base-Backbone interact. energy: -0.042 local terms energy: -82.842095 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 9.700 (S_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: -260.222420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.222420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.340240 (E_RNA) where: Base-Base interactions energy: -183.001 where: short stacking energy: -81.289 Base-Backbone interact. energy: -0.001 local terms energy: -87.337951 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -247.614618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.614618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.959659 (E_RNA) where: Base-Base interactions energy: -179.415 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.052 local terms energy: -77.492680 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -234.651250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.651250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.040067 (E_RNA) where: Base-Base interactions energy: -176.085 where: short stacking energy: -75.827 Base-Backbone interact. energy: -0.034 local terms energy: -71.920845 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 13.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -230.414839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.414839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.457806 (E_RNA) where: Base-Base interactions energy: -170.669 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.001 local terms energy: -70.788438 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 11.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -218.128391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.128391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.020348 (E_RNA) where: Base-Base interactions energy: -144.864 where: short stacking energy: -63.387 Base-Backbone interact. energy: -0.063 local terms energy: -82.093572 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -216.215595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.215595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.795140 (E_RNA) where: Base-Base interactions energy: -160.368 where: short stacking energy: -69.170 Base-Backbone interact. energy: 0.400 local terms energy: -65.826976 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -277.839174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.839174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.895311 (E_RNA) where: Base-Base interactions energy: -211.305 where: short stacking energy: -84.918 Base-Backbone interact. energy: -0.001 local terms energy: -76.588642 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -276.961229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.961229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.660956 (E_RNA) where: Base-Base interactions energy: -214.369 where: short stacking energy: -85.179 Base-Backbone interact. energy: -1.113 local terms energy: -71.178810 where: bonds (distance) C4'-P energy: -8.580 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 9.700 (S_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: 115 Temperature: 1.000000 Total energy: -261.766043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.766043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.431685 (E_RNA) where: Base-Base interactions energy: -183.235 where: short stacking energy: -82.519 Base-Backbone interact. energy: -0.000 local terms energy: -87.196001 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 8.666 (S_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: 115 Temperature: 1.050000 Total energy: -263.852664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.852664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.161531 (E_RNA) where: Base-Base interactions energy: -191.072 where: short stacking energy: -85.269 Base-Backbone interact. energy: -0.083 local terms energy: -83.006486 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 10.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -269.637719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.637719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.416745 (E_RNA) where: Base-Base interactions energy: -206.597 where: short stacking energy: -84.957 Base-Backbone interact. energy: -0.110 local terms energy: -72.710172 where: bonds (distance) C4'-P energy: -9.671 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -247.641686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.641686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.607186 (E_RNA) where: Base-Base interactions energy: -177.101 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.034 local terms energy: -79.472845 where: bonds (distance) C4'-P energy: -7.201 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -244.781819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.781819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.172617 (E_RNA) where: Base-Base interactions energy: -169.609 where: short stacking energy: -72.697 Base-Backbone interact. energy: -0.126 local terms energy: -84.437207 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -220.378572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.378572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.377331 (E_RNA) where: Base-Base interactions energy: -158.461 where: short stacking energy: -72.721 Base-Backbone interact. energy: -0.052 local terms energy: -72.864271 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 10.999 (S_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: 115 Temperature: 1.300000 Total energy: -210.145319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.145319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.207880 (E_RNA) where: Base-Base interactions energy: -149.196 where: short stacking energy: -69.949 Base-Backbone interact. energy: 0.278 local terms energy: -71.289389 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 10.063 (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: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -221.465235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.465235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.407659 (E_RNA) where: Base-Base interactions energy: -163.218 where: short stacking energy: -67.135 Base-Backbone interact. energy: -0.068 local terms energy: -67.121539 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -289.856304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.856304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.322524 (E_RNA) where: Base-Base interactions energy: -212.769 where: short stacking energy: -93.129 Base-Backbone interact. energy: -0.002 local terms energy: -86.550833 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -277.553130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.553130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.378712 (E_RNA) where: Base-Base interactions energy: -202.973 where: short stacking energy: -83.955 Base-Backbone interact. energy: 0.068 local terms energy: -84.473748 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 9.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -272.772443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.772443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.792383 (E_RNA) where: Base-Base interactions energy: -199.133 where: short stacking energy: -78.996 Base-Backbone interact. energy: -0.044 local terms energy: -83.614953 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -258.311408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.311408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.396750 (E_RNA) where: Base-Base interactions energy: -179.042 where: short stacking energy: -84.931 Base-Backbone interact. energy: -0.002 local terms energy: -87.352753 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 8.085 (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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -261.234333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.234333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.287713 (E_RNA) where: Base-Base interactions energy: -195.193 where: short stacking energy: -79.078 Base-Backbone interact. energy: -0.336 local terms energy: -74.758317 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 9.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -245.833574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.833574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.394828 (E_RNA) where: Base-Base interactions energy: -169.612 where: short stacking energy: -75.119 Base-Backbone interact. energy: -0.143 local terms energy: -85.639722 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. 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: -239.509086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.509086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.958433 (E_RNA) where: Base-Base interactions energy: -172.737 where: short stacking energy: -73.646 Base-Backbone interact. energy: -0.004 local terms energy: -76.217418 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -250.807015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.807015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.446362 (E_RNA) where: Base-Base interactions energy: -174.839 where: short stacking energy: -79.712 Base-Backbone interact. energy: -0.064 local terms energy: -85.543600 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -236.583276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.583276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.457080 (E_RNA) where: Base-Base interactions energy: -168.883 where: short stacking energy: -73.505 Base-Backbone interact. energy: -0.000 local terms energy: -77.574169 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 9.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -219.513695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.513695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.930125 (E_RNA) where: Base-Base interactions energy: -163.171 where: short stacking energy: -64.429 Base-Backbone interact. energy: 0.445 local terms energy: -65.204671 where: bonds (distance) C4'-P energy: -8.949 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -283.178640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.178640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.260494 (E_RNA) where: Base-Base interactions energy: -204.063 where: short stacking energy: -86.159 Base-Backbone interact. energy: -0.082 local terms energy: -88.115058 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 9.082 (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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -266.766544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.766544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.975789 (E_RNA) where: Base-Base interactions energy: -188.145 where: short stacking energy: -81.809 Base-Backbone interact. energy: 0.903 local terms energy: -88.733944 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 9.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -272.581112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.581112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.457417 (E_RNA) where: Base-Base interactions energy: -194.570 where: short stacking energy: -80.747 Base-Backbone interact. energy: -0.127 local terms energy: -87.759988 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 9.876 (S_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: 117 Temperature: 1.050000 Total energy: -260.923821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.923821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.225458 (E_RNA) where: Base-Base interactions energy: -183.624 where: short stacking energy: -78.757 Base-Backbone interact. energy: -0.001 local terms energy: -86.600713 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -265.273952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.273952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.552828 (E_RNA) where: Base-Base interactions energy: -187.623 where: short stacking energy: -79.742 Base-Backbone interact. energy: -0.144 local terms energy: -85.786599 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -257.749839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.749839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.801634 (E_RNA) where: Base-Base interactions energy: -170.223 where: short stacking energy: -83.475 Base-Backbone interact. energy: -0.019 local terms energy: -96.559528 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -243.494753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.494753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.022271 (E_RNA) where: Base-Base interactions energy: -170.970 where: short stacking energy: -75.979 Base-Backbone interact. energy: -0.002 local terms energy: -82.050598 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 9.528 (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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -218.841859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.841859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.457527 (E_RNA) where: Base-Base interactions energy: -167.974 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.042 local terms energy: -59.440973 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -7.151 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -239.895039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.895039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.808305 (E_RNA) where: Base-Base interactions energy: -175.703 where: short stacking energy: -68.955 Base-Backbone interact. energy: -0.002 local terms energy: -75.103397 where: bonds (distance) C4'-P energy: -5.371 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 10.913 (S_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: 117 Temperature: 1.350000 Total energy: -183.392895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.392895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.404967 (E_RNA) where: Base-Base interactions energy: -130.314 where: short stacking energy: -60.723 Base-Backbone interact. energy: -0.082 local terms energy: -67.008813 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 14.012 (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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -272.438338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.438338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.897472 (E_RNA) where: Base-Base interactions energy: -192.387 where: short stacking energy: -86.252 Base-Backbone interact. energy: 0.061 local terms energy: -88.572270 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -282.758248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.758248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.693543 (E_RNA) where: Base-Base interactions energy: -213.492 where: short stacking energy: -91.336 Base-Backbone interact. energy: -0.041 local terms energy: -79.160114 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 9.935 (S_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: 118 Temperature: 1.000000 Total energy: -264.096696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.096696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.420574 (E_RNA) where: Base-Base interactions energy: -180.022 where: short stacking energy: -72.969 Base-Backbone interact. energy: -0.006 local terms energy: -92.392896 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -262.635940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.635940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.830058 (E_RNA) where: Base-Base interactions energy: -189.932 where: short stacking energy: -79.349 Base-Backbone interact. energy: -0.012 local terms energy: -82.886483 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 10.194 (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: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -271.414149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.414149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.162055 (E_RNA) where: Base-Base interactions energy: -198.719 where: short stacking energy: -84.847 Base-Backbone interact. energy: -0.577 local terms energy: -80.866744 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 8.748 (S_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: -247.017974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.017974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.822951 (E_RNA) where: Base-Base interactions energy: -175.700 where: short stacking energy: -72.993 Base-Backbone interact. energy: -0.045 local terms energy: -81.078306 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 9.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -217.312512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.312512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.152098 (E_RNA) where: Base-Base interactions energy: -150.890 where: short stacking energy: -59.738 Base-Backbone interact. energy: -0.008 local terms energy: -76.253565 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -243.798052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.798052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.145920 (E_RNA) where: Base-Base interactions energy: -177.746 where: short stacking energy: -71.699 Base-Backbone interact. energy: -0.001 local terms energy: -75.398810 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -207.024225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.024225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.166783 (E_RNA) where: Base-Base interactions energy: -139.721 where: short stacking energy: -64.653 Base-Backbone interact. energy: -0.093 local terms energy: -77.352845 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 10.143 (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: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -198.684330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.684330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.582573 (E_RNA) where: Base-Base interactions energy: -155.800 where: short stacking energy: -62.115 Base-Backbone interact. energy: 1.786 local terms energy: -52.568066 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -9.650 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -2.632 tors. eta vs tors. theta energy: -13.930 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -274.344746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.344746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.428670 (E_RNA) where: Base-Base interactions energy: -190.908 where: short stacking energy: -81.199 Base-Backbone interact. energy: 0.527 local terms energy: -93.047503 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 9.084 (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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -282.245127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.245127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.696321 (E_RNA) where: Base-Base interactions energy: -209.788 where: short stacking energy: -91.343 Base-Backbone interact. energy: -0.078 local terms energy: -82.830372 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 10.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -259.335830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.335830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.485855 (E_RNA) where: Base-Base interactions energy: -178.172 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.057 local terms energy: -91.256580 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 10.150 (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: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -278.182075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.182075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.012805 (E_RNA) where: Base-Base interactions energy: -204.440 where: short stacking energy: -84.715 Base-Backbone interact. energy: -0.050 local terms energy: -83.522933 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -257.375798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.375798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.789002 (E_RNA) where: Base-Base interactions energy: -199.405 where: short stacking energy: -78.777 Base-Backbone interact. energy: -0.002 local terms energy: -69.382041 where: bonds (distance) C4'-P energy: -8.336 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 11.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -249.399200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.399200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.220204 (E_RNA) where: Base-Base interactions energy: -175.012 where: short stacking energy: -79.585 Base-Backbone interact. energy: -0.019 local terms energy: -83.188720 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. 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: -240.450033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.450033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.219498 (E_RNA) where: Base-Base interactions energy: -179.228 where: short stacking energy: -80.541 Base-Backbone interact. energy: -0.007 local terms energy: -71.984968 where: bonds (distance) C4'-P energy: -7.057 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 10.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -233.577369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.577369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.479530 (E_RNA) where: Base-Base interactions energy: -164.405 where: short stacking energy: -66.684 Base-Backbone interact. energy: -0.282 local terms energy: -77.792776 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -176.326862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.326862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.214109 (E_RNA) where: Base-Base interactions energy: -132.445 where: short stacking energy: -49.274 Base-Backbone interact. energy: -0.293 local terms energy: -60.476353 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -10.814 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 16.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -221.158224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.158224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.478367 (E_RNA) where: Base-Base interactions energy: -156.765 where: short stacking energy: -61.317 Base-Backbone interact. energy: -0.002 local terms energy: -74.710913 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 10.320 (S_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: -279.265175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.265175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.877097 (E_RNA) where: Base-Base interactions energy: -208.487 where: short stacking energy: -90.582 Base-Backbone interact. energy: -0.010 local terms energy: -80.379646 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -269.979632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.979632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.067303 (E_RNA) where: Base-Base interactions energy: -192.040 where: short stacking energy: -76.730 Base-Backbone interact. energy: -0.003 local terms energy: -89.024343 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -282.137505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.137505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.486360 (E_RNA) where: Base-Base interactions energy: -203.127 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.026 local terms energy: -89.333417 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 10.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -266.844227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.844227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.151778 (E_RNA) where: Base-Base interactions energy: -181.458 where: short stacking energy: -83.877 Base-Backbone interact. energy: -0.000 local terms energy: -93.693266 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -253.902090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.902090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.187428 (E_RNA) where: Base-Base interactions energy: -186.139 where: short stacking energy: -71.440 Base-Backbone interact. energy: -0.129 local terms energy: -75.918680 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -247.229426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.229426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.245696 (E_RNA) where: Base-Base interactions energy: -171.504 where: short stacking energy: -70.757 Base-Backbone interact. energy: -0.004 local terms energy: -85.737699 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 10.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -226.117117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.117117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.406994 (E_RNA) where: Base-Base interactions energy: -168.454 where: short stacking energy: -82.801 Base-Backbone interact. energy: -0.021 local terms energy: -69.931812 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -10.660 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 12.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -237.197717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.197717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.674506 (E_RNA) where: Base-Base interactions energy: -172.401 where: short stacking energy: -73.669 Base-Backbone interact. energy: -0.015 local terms energy: -75.258473 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 10.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -231.670725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.670725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.086928 (E_RNA) where: Base-Base interactions energy: -157.166 where: short stacking energy: -65.764 Base-Backbone interact. energy: -0.000 local terms energy: -83.921013 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -178.742071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.742071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.930413 (E_RNA) where: Base-Base interactions energy: -137.197 where: short stacking energy: -60.558 Base-Backbone interact. energy: -0.405 local terms energy: -50.328661 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -8.307 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 9.188 (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: 121 Temperature: 0.900000 Total energy: -280.959930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.959930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.837548 (E_RNA) where: Base-Base interactions energy: -201.245 where: short stacking energy: -84.873 Base-Backbone interact. energy: -0.005 local terms energy: -89.588136 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 9.878 (S_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: 121 Temperature: 0.950000 Total energy: -285.204348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.204348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.339014 (E_RNA) where: Base-Base interactions energy: -206.832 where: short stacking energy: -87.707 Base-Backbone interact. energy: -0.013 local terms energy: -88.493558 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 10.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -265.751348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.751348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.830118 (E_RNA) where: Base-Base interactions energy: -187.109 where: short stacking energy: -78.234 Base-Backbone interact. energy: -0.039 local terms energy: -87.682582 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 9.079 (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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -259.670731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.670731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.804357 (E_RNA) where: Base-Base interactions energy: -182.641 where: short stacking energy: -79.829 Base-Backbone interact. energy: -0.000 local terms energy: -86.163240 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -258.532544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.532544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.976284 (E_RNA) where: Base-Base interactions energy: -178.709 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.086 local terms energy: -91.181717 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 11.444 (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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -247.490841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.490841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.680432 (E_RNA) where: Base-Base interactions energy: -171.800 where: short stacking energy: -75.190 Base-Backbone interact. energy: -0.094 local terms energy: -83.785546 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -239.182427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.182427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.281067 (E_RNA) where: Base-Base interactions energy: -170.676 where: short stacking energy: -69.499 Base-Backbone interact. energy: -0.377 local terms energy: -76.228704 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -3.674 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 8.099 (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: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -242.577143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.577143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.936034 (E_RNA) where: Base-Base interactions energy: -176.051 where: short stacking energy: -78.007 Base-Backbone interact. energy: 2.796 local terms energy: -78.681550 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -236.685099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.685099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.733859 (E_RNA) where: Base-Base interactions energy: -168.794 where: short stacking energy: -70.218 Base-Backbone interact. energy: -0.002 local terms energy: -77.937786 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 10.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -190.640685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.640685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.582487 (E_RNA) where: Base-Base interactions energy: -137.375 where: short stacking energy: -57.228 Base-Backbone interact. energy: -0.203 local terms energy: -62.004005 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -10.628 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -286.928174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.928174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.348682 (E_RNA) where: Base-Base interactions energy: -212.798 where: short stacking energy: -91.434 Base-Backbone interact. energy: -0.159 local terms energy: -84.391987 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 10.421 (S_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: 122 Temperature: 0.950000 Total energy: -288.708776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.708776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.248266 (E_RNA) where: Base-Base interactions energy: -217.170 where: short stacking energy: -92.510 Base-Backbone interact. energy: -0.594 local terms energy: -80.484355 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -268.076882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.076882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.423207 (E_RNA) where: Base-Base interactions energy: -184.938 where: short stacking energy: -83.634 Base-Backbone interact. energy: 0.270 local terms energy: -92.754841 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -261.366303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.366303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.268905 (E_RNA) where: Base-Base interactions energy: -193.158 where: short stacking energy: -84.874 Base-Backbone interact. energy: -0.016 local terms energy: -78.094814 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 9.903 (S_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: 122 Temperature: 1.100000 Total energy: -249.151839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.151839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.993002 (E_RNA) where: Base-Base interactions energy: -171.925 where: short stacking energy: -74.165 Base-Backbone interact. energy: -0.193 local terms energy: -84.874946 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -246.316350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.316350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.950651 (E_RNA) where: Base-Base interactions energy: -170.998 where: short stacking energy: -71.813 Base-Backbone interact. energy: -0.001 local terms energy: -83.951188 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 8.634 (S_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: 122 Temperature: 1.200000 Total energy: -252.359484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.359484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.223503 (E_RNA) where: Base-Base interactions energy: -177.232 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.013 local terms energy: -84.978744 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 9.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -239.091547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.091547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.295462 (E_RNA) where: Base-Base interactions energy: -175.447 where: short stacking energy: -74.984 Base-Backbone interact. energy: -0.028 local terms energy: -73.820005 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 10.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -244.146414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.146414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.269809 (E_RNA) where: Base-Base interactions energy: -181.361 where: short stacking energy: -73.630 Base-Backbone interact. energy: -0.340 local terms energy: -70.568482 where: bonds (distance) C4'-P energy: -8.855 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -192.693026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.693026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.150028 (E_RNA) where: Base-Base interactions energy: -139.638 where: short stacking energy: -58.788 Base-Backbone interact. energy: -0.090 local terms energy: -65.422207 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 12.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -293.942179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.942179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.951799 (E_RNA) where: Base-Base interactions energy: -214.668 where: short stacking energy: -90.329 Base-Backbone interact. energy: -0.197 local terms energy: -88.086369 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -280.504195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.504195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.743128 (E_RNA) where: Base-Base interactions energy: -206.799 where: short stacking energy: -84.274 Base-Backbone interact. energy: -0.024 local terms energy: -83.920938 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -260.404696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.404696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.163579 (E_RNA) where: Base-Base interactions energy: -186.353 where: short stacking energy: -81.025 Base-Backbone interact. energy: -0.006 local terms energy: -83.804289 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 9.759 (S_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: 123 Temperature: 1.050000 Total energy: -252.674742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.674742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.557792 (E_RNA) where: Base-Base interactions energy: -178.624 where: short stacking energy: -72.305 Base-Backbone interact. energy: -0.527 local terms energy: -81.406076 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -272.398601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.398601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.834209 (E_RNA) where: Base-Base interactions energy: -197.524 where: short stacking energy: -81.837 Base-Backbone interact. energy: -0.001 local terms energy: -83.309535 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -242.377840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.377840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.802008 (E_RNA) where: Base-Base interactions energy: -177.028 where: short stacking energy: -71.752 Base-Backbone interact. energy: -0.067 local terms energy: -73.707425 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -242.872337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.872337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.794682 (E_RNA) where: Base-Base interactions energy: -176.717 where: short stacking energy: -76.066 Base-Backbone interact. energy: -0.010 local terms energy: -75.067884 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -11.696 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -217.347491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.347491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.555382 (E_RNA) where: Base-Base interactions energy: -160.967 where: short stacking energy: -76.421 Base-Backbone interact. energy: -0.007 local terms energy: -67.581688 where: bonds (distance) C4'-P energy: -4.225 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 11.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -226.556655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.556655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.640177 (E_RNA) where: Base-Base interactions energy: -167.571 where: short stacking energy: -66.248 Base-Backbone interact. energy: -0.225 local terms energy: -69.843718 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 11.084 (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: 123 Temperature: 1.350000 Total energy: -234.024724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.024724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.996641 (E_RNA) where: Base-Base interactions energy: -170.928 where: short stacking energy: -72.023 Base-Backbone interact. energy: -0.001 local terms energy: -73.067719 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -281.726316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.726316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.665973 (E_RNA) where: Base-Base interactions energy: -211.054 where: short stacking energy: -83.079 Base-Backbone interact. energy: -0.079 local terms energy: -80.532949 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 9.940 (S_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: -282.573402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.573402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.102834 (E_RNA) where: Base-Base interactions energy: -205.079 where: short stacking energy: -82.243 Base-Backbone interact. energy: -0.003 local terms energy: -87.020679 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 9.529 (S_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: 124 Temperature: 1.000000 Total energy: -275.565708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.565708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.798061 (E_RNA) where: Base-Base interactions energy: -205.983 where: short stacking energy: -90.826 Base-Backbone interact. energy: -0.040 local terms energy: -80.774586 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 11.232 (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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -257.955208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.955208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.553800 (E_RNA) where: Base-Base interactions energy: -183.540 where: short stacking energy: -81.869 Base-Backbone interact. energy: -0.001 local terms energy: -84.013156 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -255.244793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.244793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.466662 (E_RNA) where: Base-Base interactions energy: -176.405 where: short stacking energy: -75.877 Base-Backbone interact. energy: -0.011 local terms energy: -88.050760 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 9.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -243.051770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.051770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.650201 (E_RNA) where: Base-Base interactions energy: -177.996 where: short stacking energy: -70.879 Base-Backbone interact. energy: -0.578 local terms energy: -73.075968 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -6.291 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. 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: -249.843532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.843532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.015795 (E_RNA) where: Base-Base interactions energy: -175.244 where: short stacking energy: -74.694 Base-Backbone interact. energy: 1.451 local terms energy: -85.221992 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -240.839473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.839473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.871365 (E_RNA) where: Base-Base interactions energy: -174.571 where: short stacking energy: -78.572 Base-Backbone interact. energy: -0.012 local terms energy: -76.288349 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 10.032 (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: 124 Temperature: 1.300000 Total energy: -228.201767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.201767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.477731 (E_RNA) where: Base-Base interactions energy: -166.635 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.005 local terms energy: -70.837517 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -219.206205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.206205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.308947 (E_RNA) where: Base-Base interactions energy: -151.692 where: short stacking energy: -55.302 Base-Backbone interact. energy: -0.078 local terms energy: -78.538788 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 11.103 (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: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -290.784238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.784238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.399634 (E_RNA) where: Base-Base interactions energy: -213.398 where: short stacking energy: -92.230 Base-Backbone interact. energy: -0.236 local terms energy: -85.765338 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 8.615 (S_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: 125 Temperature: 0.950000 Total energy: -278.942807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.942807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.988814 (E_RNA) where: Base-Base interactions energy: -197.462 where: short stacking energy: -83.498 Base-Backbone interact. energy: -0.736 local terms energy: -88.790628 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 8.046 (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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -276.128185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.128185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.719402 (E_RNA) where: Base-Base interactions energy: -201.262 where: short stacking energy: -85.399 Base-Backbone interact. energy: -0.724 local terms energy: -83.733289 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 9.591 (S_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: 125 Temperature: 1.050000 Total energy: -251.504279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.504279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.475899 (E_RNA) where: Base-Base interactions energy: -177.305 where: short stacking energy: -76.580 Base-Backbone interact. energy: -0.001 local terms energy: -85.169910 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 10.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -242.843411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.843411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.043885 (E_RNA) where: Base-Base interactions energy: -172.881 where: short stacking energy: -74.257 Base-Backbone interact. energy: 1.258 local terms energy: -81.420258 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 10.200 (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: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -251.627501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.627501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.375883 (E_RNA) where: Base-Base interactions energy: -183.448 where: short stacking energy: -75.294 Base-Backbone interact. energy: -0.001 local terms energy: -76.927507 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 8.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -245.206944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.206944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.211842 (E_RNA) where: Base-Base interactions energy: -181.335 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.006 local terms energy: -72.870540 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 9.005 (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: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -229.845291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.845291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.320195 (E_RNA) where: Base-Base interactions energy: -163.858 where: short stacking energy: -77.640 Base-Backbone interact. energy: 0.536 local terms energy: -75.998020 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -236.931342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.931342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.020848 (E_RNA) where: Base-Base interactions energy: -165.690 where: short stacking energy: -69.501 Base-Backbone interact. energy: -0.018 local terms energy: -80.312296 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 9.090 (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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -211.645382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.645382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.859204 (E_RNA) where: Base-Base interactions energy: -152.268 where: short stacking energy: -61.728 Base-Backbone interact. energy: -0.004 local terms energy: -67.587739 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -9.210 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -287.597161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.597161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.460487 (E_RNA) where: Base-Base interactions energy: -206.501 where: short stacking energy: -89.280 Base-Backbone interact. energy: -0.005 local terms energy: -90.955064 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 9.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -280.295469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.295469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.049538 (E_RNA) where: Base-Base interactions energy: -212.457 where: short stacking energy: -91.708 Base-Backbone interact. energy: -0.001 local terms energy: -76.591430 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 8.754 (S_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: 126 Temperature: 1.000000 Total energy: -280.086720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.086720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.724275 (E_RNA) where: Base-Base interactions energy: -202.568 where: short stacking energy: -80.995 Base-Backbone interact. energy: -0.027 local terms energy: -87.129594 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 9.638 (S_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: 126 Temperature: 1.050000 Total energy: -249.828825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.828825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.737940 (E_RNA) where: Base-Base interactions energy: -181.274 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.001 local terms energy: -77.463086 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -254.910472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.910472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.156965 (E_RNA) where: Base-Base interactions energy: -183.091 where: short stacking energy: -79.120 Base-Backbone interact. energy: -0.060 local terms energy: -80.005312 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -225.977003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.977003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.826376 (E_RNA) where: Base-Base interactions energy: -161.345 where: short stacking energy: -65.777 Base-Backbone interact. energy: -0.248 local terms energy: -78.232739 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 13.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -239.505997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.505997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.505341 (E_RNA) where: Base-Base interactions energy: -164.581 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.001 local terms energy: -85.922858 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 10.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -242.275390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.275390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.678332 (E_RNA) where: Base-Base interactions energy: -167.286 where: short stacking energy: -66.659 Base-Backbone interact. energy: -0.005 local terms energy: -83.387638 where: bonds (distance) C4'-P energy: -8.956 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -224.755383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.755383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.056010 (E_RNA) where: Base-Base interactions energy: -163.019 where: short stacking energy: -64.479 Base-Backbone interact. energy: -0.068 local terms energy: -71.968248 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 10.301 (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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -219.950310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.950310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.818651 (E_RNA) where: Base-Base interactions energy: -153.982 where: short stacking energy: -63.901 Base-Backbone interact. energy: -0.021 local terms energy: -73.816015 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -285.361401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.361401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.566676 (E_RNA) where: Base-Base interactions energy: -211.600 where: short stacking energy: -88.831 Base-Backbone interact. energy: -0.041 local terms energy: -85.925515 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 12.205 (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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -278.910460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.910460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.174853 (E_RNA) where: Base-Base interactions energy: -207.360 where: short stacking energy: -88.705 Base-Backbone interact. energy: -0.001 local terms energy: -80.813791 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -260.981922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.981922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.052096 (E_RNA) where: Base-Base interactions energy: -185.238 where: short stacking energy: -82.181 Base-Backbone interact. energy: 1.111 local terms energy: -85.924976 where: bonds (distance) C4'-P energy: -10.257 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -256.769070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.769070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.375188 (E_RNA) where: Base-Base interactions energy: -182.177 where: short stacking energy: -79.219 Base-Backbone interact. energy: -0.020 local terms energy: -84.178017 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 9.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -247.971956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.971956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.692668 (E_RNA) where: Base-Base interactions energy: -172.343 where: short stacking energy: -81.759 Base-Backbone interact. energy: -0.005 local terms energy: -83.344085 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -23.592 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: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -236.259122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.259122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.259948 (E_RNA) where: Base-Base interactions energy: -167.079 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.021 local terms energy: -79.159825 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 10.001 (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: 127 Temperature: 1.200000 Total energy: -238.386869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.386869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.202491 (E_RNA) where: Base-Base interactions energy: -173.754 where: short stacking energy: -72.304 Base-Backbone interact. energy: -0.001 local terms energy: -75.447049 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 10.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -225.257185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.257185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.634520 (E_RNA) where: Base-Base interactions energy: -163.317 where: short stacking energy: -76.867 Base-Backbone interact. energy: -0.194 local terms energy: -73.123519 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 11.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -240.158696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.158696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.632511 (E_RNA) where: Base-Base interactions energy: -174.746 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.068 local terms energy: -74.818375 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 9.474 (S_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: 127 Temperature: 1.350000 Total energy: -201.686627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.686627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.112672 (E_RNA) where: Base-Base interactions energy: -155.948 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.792 local terms energy: -57.372575 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -7.326 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 12.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -279.671548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.671548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.448537 (E_RNA) where: Base-Base interactions energy: -205.959 where: short stacking energy: -83.280 Base-Backbone interact. energy: -0.297 local terms energy: -83.193010 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 9.777 (S_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: 128 Temperature: 0.950000 Total energy: -286.764113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.764113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.313243 (E_RNA) where: Base-Base interactions energy: -208.081 where: short stacking energy: -86.248 Base-Backbone interact. energy: 1.628 local terms energy: -88.860489 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -264.944508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.944508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.036022 (E_RNA) where: Base-Base interactions energy: -188.460 where: short stacking energy: -83.506 Base-Backbone interact. energy: -0.006 local terms energy: -85.570724 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -253.726828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.726828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.133983 (E_RNA) where: Base-Base interactions energy: -178.488 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.345 local terms energy: -83.300697 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -252.851805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.851805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.873203 (E_RNA) where: Base-Base interactions energy: -182.433 where: short stacking energy: -75.395 Base-Backbone interact. energy: -0.001 local terms energy: -80.439392 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 10.021 (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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -245.730226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.730226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.879481 (E_RNA) where: Base-Base interactions energy: -174.829 where: short stacking energy: -74.239 Base-Backbone interact. energy: -0.342 local terms energy: -81.707525 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 11.149 (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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -252.583934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.583934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.704157 (E_RNA) where: Base-Base interactions energy: -176.852 where: short stacking energy: -80.296 Base-Backbone interact. energy: -0.007 local terms energy: -87.844605 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 12.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -227.932294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.932294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.713054 (E_RNA) where: Base-Base interactions energy: -161.297 where: short stacking energy: -68.678 Base-Backbone interact. energy: -0.873 local terms energy: -74.542424 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 8.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -239.932353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.932353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.048921 (E_RNA) where: Base-Base interactions energy: -168.987 where: short stacking energy: -74.297 Base-Backbone interact. energy: -0.006 local terms energy: -79.056240 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 8.117 (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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -240.909166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.909166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.296515 (E_RNA) where: Base-Base interactions energy: -183.904 where: short stacking energy: -73.835 Base-Backbone interact. energy: -0.001 local terms energy: -66.391502 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -268.125955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.125955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.635031 (E_RNA) where: Base-Base interactions energy: -187.002 where: short stacking energy: -87.700 Base-Backbone interact. energy: -0.001 local terms energy: -90.632645 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 9.509 (S_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: 129 Temperature: 0.950000 Total energy: -279.304758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.304758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.889193 (E_RNA) where: Base-Base interactions energy: -204.839 where: short stacking energy: -87.081 Base-Backbone interact. energy: -0.014 local terms energy: -84.035750 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -261.505719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.505719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.186794 (E_RNA) where: Base-Base interactions energy: -176.075 where: short stacking energy: -83.860 Base-Backbone interact. energy: -0.005 local terms energy: -93.106725 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -249.399673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.399673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.888133 (E_RNA) where: Base-Base interactions energy: -172.498 where: short stacking energy: -77.424 Base-Backbone interact. energy: -0.001 local terms energy: -87.388998 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 10.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -245.837170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.837170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.207264 (E_RNA) where: Base-Base interactions energy: -169.992 where: short stacking energy: -72.422 Base-Backbone interact. energy: 0.025 local terms energy: -85.240229 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -240.948955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.948955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.105708 (E_RNA) where: Base-Base interactions energy: -167.064 where: short stacking energy: -69.984 Base-Backbone interact. energy: -0.018 local terms energy: -83.024083 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -243.862322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.862322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.241687 (E_RNA) where: Base-Base interactions energy: -167.495 where: short stacking energy: -72.981 Base-Backbone interact. energy: -0.008 local terms energy: -85.737779 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -217.000199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.000199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.439580 (E_RNA) where: Base-Base interactions energy: -161.585 where: short stacking energy: -74.346 Base-Backbone interact. energy: -0.139 local terms energy: -67.716016 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -10.008 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 12.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -226.715430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.715430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.023752 (E_RNA) where: Base-Base interactions energy: -161.944 where: short stacking energy: -68.771 Base-Backbone interact. energy: -0.096 local terms energy: -74.983504 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 10.308 (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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -219.169830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.169830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.263814 (E_RNA) where: Base-Base interactions energy: -156.408 where: short stacking energy: -59.006 Base-Backbone interact. energy: -0.103 local terms energy: -72.752915 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 10.094 (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: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -279.687506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.687506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.747709 (E_RNA) where: Base-Base interactions energy: -199.247 where: short stacking energy: -82.865 Base-Backbone interact. energy: -0.883 local terms energy: -88.617682 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 9.060 (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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -264.124037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.124037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.937265 (E_RNA) where: Base-Base interactions energy: -186.503 where: short stacking energy: -75.669 Base-Backbone interact. energy: -0.001 local terms energy: -87.433202 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -259.083541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.083541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.682901 (E_RNA) where: Base-Base interactions energy: -177.730 where: short stacking energy: -81.128 Base-Backbone interact. energy: -0.003 local terms energy: -89.949905 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 8.599 (S_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: 130 Temperature: 1.050000 Total energy: -251.766290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.766290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.065787 (E_RNA) where: Base-Base interactions energy: -179.397 where: short stacking energy: -76.635 Base-Backbone interact. energy: -0.169 local terms energy: -81.499485 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -251.736905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.736905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.394353 (E_RNA) where: Base-Base interactions energy: -173.897 where: short stacking energy: -73.720 Base-Backbone interact. energy: -0.013 local terms energy: -87.484329 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 9.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -235.083556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.083556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.160956 (E_RNA) where: Base-Base interactions energy: -157.400 where: short stacking energy: -67.814 Base-Backbone interact. energy: -0.001 local terms energy: -88.760487 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 11.077 (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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -244.918334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.918334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.604653 (E_RNA) where: Base-Base interactions energy: -165.515 where: short stacking energy: -66.971 Base-Backbone interact. energy: -0.007 local terms energy: -89.082810 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. 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: -240.094129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.094129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.089793 (E_RNA) where: Base-Base interactions energy: -168.487 where: short stacking energy: -71.859 Base-Backbone interact. energy: -0.097 local terms energy: -80.505828 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -232.900152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.900152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.110239 (E_RNA) where: Base-Base interactions energy: -165.848 where: short stacking energy: -75.756 Base-Backbone interact. energy: -0.111 local terms energy: -78.150385 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 11.210 (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: 130 Temperature: 1.350000 Total energy: -219.966875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.966875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.944041 (E_RNA) where: Base-Base interactions energy: -160.405 where: short stacking energy: -72.223 Base-Backbone interact. energy: -0.121 local terms energy: -69.417228 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 9.977 (S_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: 131 Temperature: 0.900000 Total energy: -275.293725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.293725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.019507 (E_RNA) where: Base-Base interactions energy: -195.232 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.347 local terms energy: -89.440601 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -266.147712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.147712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.536390 (E_RNA) where: Base-Base interactions energy: -179.800 where: short stacking energy: -84.364 Base-Backbone interact. energy: -0.241 local terms energy: -96.495928 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 10.389 (S_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: 131 Temperature: 1.000000 Total energy: -259.781290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.781290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.036888 (E_RNA) where: Base-Base interactions energy: -184.930 where: short stacking energy: -77.194 Base-Backbone interact. energy: -0.010 local terms energy: -85.096874 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 10.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -258.047651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.047651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.079987 (E_RNA) where: Base-Base interactions energy: -177.054 where: short stacking energy: -76.463 Base-Backbone interact. energy: -0.005 local terms energy: -91.021396 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -253.808975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.808975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.689421 (E_RNA) where: Base-Base interactions energy: -180.279 where: short stacking energy: -80.422 Base-Backbone interact. energy: -0.001 local terms energy: -83.409459 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 9.880 (S_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: 131 Temperature: 1.150000 Total energy: -251.232159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.232159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.085998 (E_RNA) where: Base-Base interactions energy: -171.881 where: short stacking energy: -72.874 Base-Backbone interact. energy: -0.001 local terms energy: -89.203541 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -251.407204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.407204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.093363 (E_RNA) where: Base-Base interactions energy: -183.662 where: short stacking energy: -73.268 Base-Backbone interact. energy: -0.002 local terms energy: -78.429790 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 10.686 (S_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: 131 Temperature: 1.250000 Total energy: -244.285000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.285000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.776083 (E_RNA) where: Base-Base interactions energy: -168.108 where: short stacking energy: -66.861 Base-Backbone interact. energy: -0.342 local terms energy: -85.326401 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -225.985107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.985107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.360317 (E_RNA) where: Base-Base interactions energy: -164.501 where: short stacking energy: -67.301 Base-Backbone interact. energy: -0.010 local terms energy: -69.849242 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -11.094 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 8.375 (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: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -206.213047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.213047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.457376 (E_RNA) where: Base-Base interactions energy: -148.342 where: short stacking energy: -71.202 Base-Backbone interact. energy: -0.181 local terms energy: -65.934285 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 8.244 (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: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -285.724332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.724332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.731095 (E_RNA) where: Base-Base interactions energy: -211.316 where: short stacking energy: -92.302 Base-Backbone interact. energy: -0.145 local terms energy: -83.269891 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 9.007 (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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -271.340699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.340699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.577805 (E_RNA) where: Base-Base interactions energy: -195.504 where: short stacking energy: -82.998 Base-Backbone interact. energy: -0.018 local terms energy: -86.056070 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 10.237 (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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -262.678554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.678554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.627752 (E_RNA) where: Base-Base interactions energy: -181.844 where: short stacking energy: -78.115 Base-Backbone interact. energy: -0.004 local terms energy: -90.779111 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 9.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -250.404408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.404408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.902748 (E_RNA) where: Base-Base interactions energy: -178.043 where: short stacking energy: -74.362 Base-Backbone interact. energy: -0.024 local terms energy: -81.835722 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -251.473450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.473450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.029716 (E_RNA) where: Base-Base interactions energy: -175.047 where: short stacking energy: -78.258 Base-Backbone interact. energy: -0.121 local terms energy: -85.860849 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -257.118483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.118483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.758215 (E_RNA) where: Base-Base interactions energy: -195.845 where: short stacking energy: -85.802 Base-Backbone interact. energy: -0.001 local terms energy: -72.912072 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -11.313 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 11.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -241.118296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.118296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.716397 (E_RNA) where: Base-Base interactions energy: -171.677 where: short stacking energy: -68.423 Base-Backbone interact. energy: -0.104 local terms energy: -79.935180 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 10.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -242.611104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.611104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.539088 (E_RNA) where: Base-Base interactions energy: -178.930 where: short stacking energy: -82.056 Base-Backbone interact. energy: -0.035 local terms energy: -72.573824 where: bonds (distance) C4'-P energy: -8.378 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 8.928 (S_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: 132 Temperature: 1.300000 Total energy: -228.265755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.265755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.712578 (E_RNA) where: Base-Base interactions energy: -171.083 where: short stacking energy: -68.499 Base-Backbone interact. energy: -0.302 local terms energy: -66.327439 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -231.743564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.743564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.524467 (E_RNA) where: Base-Base interactions energy: -171.491 where: short stacking energy: -78.329 Base-Backbone interact. energy: -0.337 local terms energy: -69.696776 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 9.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -282.619766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.619766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.241238 (E_RNA) where: Base-Base interactions energy: -211.468 where: short stacking energy: -90.897 Base-Backbone interact. energy: -0.045 local terms energy: -80.728511 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -267.308609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.308609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.480690 (E_RNA) where: Base-Base interactions energy: -186.215 where: short stacking energy: -80.421 Base-Backbone interact. energy: -0.015 local terms energy: -91.250572 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -278.545343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.545343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.609139 (E_RNA) where: Base-Base interactions energy: -204.401 where: short stacking energy: -84.709 Base-Backbone interact. energy: -0.004 local terms energy: -84.204473 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 10.064 (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: 133 Temperature: 1.050000 Total energy: -265.459917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.459917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.695198 (E_RNA) where: Base-Base interactions energy: -189.120 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.015 local terms energy: -86.560228 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 10.235 (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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -258.417416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.417416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.138008 (E_RNA) where: Base-Base interactions energy: -190.772 where: short stacking energy: -79.207 Base-Backbone interact. energy: 0.167 local terms energy: -77.533007 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 9.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -249.333957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.333957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.044601 (E_RNA) where: Base-Base interactions energy: -179.835 where: short stacking energy: -71.996 Base-Backbone interact. energy: -0.044 local terms energy: -79.165047 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -249.463072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.463072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.105684 (E_RNA) where: Base-Base interactions energy: -172.320 where: short stacking energy: -71.861 Base-Backbone interact. energy: -0.001 local terms energy: -85.784542 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 8.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -227.781642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.781642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.724057 (E_RNA) where: Base-Base interactions energy: -163.720 where: short stacking energy: -77.691 Base-Backbone interact. energy: -0.346 local terms energy: -74.658326 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 10.942 (S_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: 133 Temperature: 1.300000 Total energy: -231.388357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.388357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.467423 (E_RNA) where: Base-Base interactions energy: -159.372 where: short stacking energy: -75.503 Base-Backbone interact. energy: -0.175 local terms energy: -79.920504 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -222.943527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.943527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.722624 (E_RNA) where: Base-Base interactions energy: -150.767 where: short stacking energy: -69.642 Base-Backbone interact. energy: -0.001 local terms energy: -80.954267 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 8.779 (S_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: 134 Temperature: 0.900000 Total energy: -276.706891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.706891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.313318 (E_RNA) where: Base-Base interactions energy: -202.027 where: short stacking energy: -86.231 Base-Backbone interact. energy: 0.095 local terms energy: -83.381396 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -270.288697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.288697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.198829 (E_RNA) where: Base-Base interactions energy: -190.365 where: short stacking energy: -80.757 Base-Backbone interact. energy: -0.019 local terms energy: -88.815447 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -260.470494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.470494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.343683 (E_RNA) where: Base-Base interactions energy: -180.200 where: short stacking energy: -75.637 Base-Backbone interact. energy: -0.029 local terms energy: -89.115259 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -275.687944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.687944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.097460 (E_RNA) where: Base-Base interactions energy: -202.085 where: short stacking energy: -86.021 Base-Backbone interact. energy: -0.023 local terms energy: -83.989599 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -252.536700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.536700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.945539 (E_RNA) where: Base-Base interactions energy: -171.572 where: short stacking energy: -64.452 Base-Backbone interact. energy: -0.207 local terms energy: -89.166979 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -251.735609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.735609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.189705 (E_RNA) where: Base-Base interactions energy: -174.604 where: short stacking energy: -73.842 Base-Backbone interact. energy: -0.081 local terms energy: -85.504499 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -236.509138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.509138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.766116 (E_RNA) where: Base-Base interactions energy: -162.924 where: short stacking energy: -70.541 Base-Backbone interact. energy: -0.102 local terms energy: -83.740280 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 10.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -240.704312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.704312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.380404 (E_RNA) where: Base-Base interactions energy: -165.035 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.370 local terms energy: -84.974726 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -228.529534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.529534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.235789 (E_RNA) where: Base-Base interactions energy: -172.904 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.122 local terms energy: -64.209729 where: bonds (distance) C4'-P energy: -5.647 bonds (distance) P-C4' energy: -10.492 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -219.800212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.800212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.287909 (E_RNA) where: Base-Base interactions energy: -154.502 where: short stacking energy: -65.499 Base-Backbone interact. energy: -0.000 local terms energy: -73.785960 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -269.363304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.363304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.670508 (E_RNA) where: Base-Base interactions energy: -189.062 where: short stacking energy: -88.239 Base-Backbone interact. energy: -0.005 local terms energy: -89.603190 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 9.307 (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: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -263.268827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.268827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.553194 (E_RNA) where: Base-Base interactions energy: -189.426 where: short stacking energy: -77.630 Base-Backbone interact. energy: 1.636 local terms energy: -83.763067 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -259.674530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.674530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.677547 (E_RNA) where: Base-Base interactions energy: -182.654 where: short stacking energy: -81.367 Base-Backbone interact. energy: -0.099 local terms energy: -85.924845 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -259.096645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.096645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.945210 (E_RNA) where: Base-Base interactions energy: -185.965 where: short stacking energy: -86.918 Base-Backbone interact. energy: 0.218 local terms energy: -82.197964 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -277.115621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.115621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.932051 (E_RNA) where: Base-Base interactions energy: -201.737 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.008 local terms energy: -84.186458 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -247.657047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.657047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.524617 (E_RNA) where: Base-Base interactions energy: -181.143 where: short stacking energy: -77.428 Base-Backbone interact. energy: -0.005 local terms energy: -76.376968 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 9.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -249.521456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.521456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.443292 (E_RNA) where: Base-Base interactions energy: -181.252 where: short stacking energy: -74.140 Base-Backbone interact. energy: -0.003 local terms energy: -77.188128 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -238.765808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.765808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.888341 (E_RNA) where: Base-Base interactions energy: -178.324 where: short stacking energy: -80.690 Base-Backbone interact. energy: -0.297 local terms energy: -69.267803 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -233.019587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.019587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.673983 (E_RNA) where: Base-Base interactions energy: -171.112 where: short stacking energy: -79.882 Base-Backbone interact. energy: -0.037 local terms energy: -72.525412 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 10.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -202.956058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.956058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.056310 (E_RNA) where: Base-Base interactions energy: -151.139 where: short stacking energy: -67.076 Base-Backbone interact. energy: -0.120 local terms energy: -61.797777 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 10.100 (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: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -265.320447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.320447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.067227 (E_RNA) where: Base-Base interactions energy: -185.881 where: short stacking energy: -84.284 Base-Backbone interact. energy: -0.002 local terms energy: -93.184085 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 13.747 (S_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: 136 Temperature: 0.950000 Total energy: -274.305630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.305630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.922031 (E_RNA) where: Base-Base interactions energy: -196.521 where: short stacking energy: -84.633 Base-Backbone interact. energy: -0.000 local terms energy: -87.401060 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 9.616 (S_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: 136 Temperature: 1.000000 Total energy: -264.619862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.619862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.771902 (E_RNA) where: Base-Base interactions energy: -183.152 where: short stacking energy: -78.449 Base-Backbone interact. energy: -0.076 local terms energy: -91.543643 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 10.152 (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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -259.027408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.027408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.657253 (E_RNA) where: Base-Base interactions energy: -181.912 where: short stacking energy: -78.869 Base-Backbone interact. energy: -0.001 local terms energy: -86.745061 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 9.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -243.452551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.452551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.425488 (E_RNA) where: Base-Base interactions energy: -164.927 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.112 local terms energy: -86.386614 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -253.872976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.872976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.456336 (E_RNA) where: Base-Base interactions energy: -177.382 where: short stacking energy: -74.421 Base-Backbone interact. energy: -0.056 local terms energy: -85.017868 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 8.583 (S_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: 136 Temperature: 1.200000 Total energy: -244.206817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.206817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.141213 (E_RNA) where: Base-Base interactions energy: -173.656 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.386 local terms energy: -80.098818 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 9.934 (S_DIST_RNA) chem. 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: -215.564269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.564269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.423281 (E_RNA) where: Base-Base interactions energy: -162.290 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.211 local terms energy: -65.921930 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -12.088 Dist. restrs. and SS energy: 12.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -230.595838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.595838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.484426 (E_RNA) where: Base-Base interactions energy: -166.209 where: short stacking energy: -70.317 Base-Backbone interact. energy: -0.100 local terms energy: -74.175330 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -209.230595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.230595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.034981 (E_RNA) where: Base-Base interactions energy: -155.328 where: short stacking energy: -66.531 Base-Backbone interact. energy: -0.000 local terms energy: -64.706381 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -9.002 flat angles C4'-P-C4' energy: -9.372 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 10.804 (S_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: 137 Temperature: 0.900000 Total energy: -263.068105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.068105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.390566 (E_RNA) where: Base-Base interactions energy: -188.387 where: short stacking energy: -85.725 Base-Backbone interact. energy: -0.008 local terms energy: -88.996044 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 14.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -270.778979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.778979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.573955 (E_RNA) where: Base-Base interactions energy: -196.420 where: short stacking energy: -84.259 Base-Backbone interact. energy: -0.003 local terms energy: -83.151104 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -272.549823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.549823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.863511 (E_RNA) where: Base-Base interactions energy: -198.767 where: short stacking energy: -84.245 Base-Backbone interact. energy: -0.001 local terms energy: -83.095232 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -259.017764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.017764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.840526 (E_RNA) where: Base-Base interactions energy: -188.135 where: short stacking energy: -75.965 Base-Backbone interact. energy: -0.317 local terms energy: -82.388540 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 11.823 (S_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: 137 Temperature: 1.100000 Total energy: -272.854737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.854737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.484292 (E_RNA) where: Base-Base interactions energy: -203.107 where: short stacking energy: -82.154 Base-Backbone interact. energy: 0.860 local terms energy: -81.236519 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 10.630 (S_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: -264.945698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.945698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.240405 (E_RNA) where: Base-Base interactions energy: -195.925 where: short stacking energy: -86.037 Base-Backbone interact. energy: -0.011 local terms energy: -79.303848 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -241.620159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.620159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.388975 (E_RNA) where: Base-Base interactions energy: -176.410 where: short stacking energy: -75.023 Base-Backbone interact. energy: -0.053 local terms energy: -74.926308 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -235.812806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.812806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.341147 (E_RNA) where: Base-Base interactions energy: -168.394 where: short stacking energy: -77.217 Base-Backbone interact. energy: -0.008 local terms energy: -77.939405 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 10.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -200.062934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.062934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.631028 (E_RNA) where: Base-Base interactions energy: -146.102 where: short stacking energy: -54.258 Base-Backbone interact. energy: 0.104 local terms energy: -64.632771 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 10.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -226.214204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.214204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.878473 (E_RNA) where: Base-Base interactions energy: -166.481 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.098 local terms energy: -69.299534 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 9.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -274.031642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.031642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.327131 (E_RNA) where: Base-Base interactions energy: -197.407 where: short stacking energy: -82.478 Base-Backbone interact. energy: -0.010 local terms energy: -85.909565 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -255.844120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.844120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.253072 (E_RNA) where: Base-Base interactions energy: -188.138 where: short stacking energy: -81.174 Base-Backbone interact. energy: -0.288 local terms energy: -76.826093 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -10.024 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -274.023329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.023329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.233742 (E_RNA) where: Base-Base interactions energy: -196.506 where: short stacking energy: -83.946 Base-Backbone interact. energy: -0.001 local terms energy: -86.727104 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -261.568286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.568286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.740373 (E_RNA) where: Base-Base interactions energy: -179.726 where: short stacking energy: -74.895 Base-Backbone interact. energy: 0.079 local terms energy: -92.093478 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -248.443596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.443596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.434118 (E_RNA) where: Base-Base interactions energy: -174.786 where: short stacking energy: -72.899 Base-Backbone interact. energy: -0.001 local terms energy: -83.646866 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 9.991 (S_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: 138 Temperature: 1.150000 Total energy: -241.398056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.398056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.152810 (E_RNA) where: Base-Base interactions energy: -170.434 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.008 local terms energy: -80.711064 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 9.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -246.498802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.498802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.266459 (E_RNA) where: Base-Base interactions energy: -173.945 where: short stacking energy: -77.028 Base-Backbone interact. energy: -0.000 local terms energy: -82.321507 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 9.768 (S_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: 138 Temperature: 1.250000 Total energy: -237.314278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.314278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.431822 (E_RNA) where: Base-Base interactions energy: -166.145 where: short stacking energy: -67.385 Base-Backbone interact. energy: -0.041 local terms energy: -82.246541 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 11.118 (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: 138 Temperature: 1.300000 Total energy: -245.038128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.038128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.483983 (E_RNA) where: Base-Base interactions energy: -175.645 where: short stacking energy: -72.274 Base-Backbone interact. energy: -0.098 local terms energy: -77.740552 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 8.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -206.985335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.985335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.634648 (E_RNA) where: Base-Base interactions energy: -156.610 where: short stacking energy: -62.006 Base-Backbone interact. energy: -0.635 local terms energy: -60.388758 where: bonds (distance) C4'-P energy: -6.799 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 10.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -288.531915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.531915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.641180 (E_RNA) where: Base-Base interactions energy: -207.513 where: short stacking energy: -89.037 Base-Backbone interact. energy: -0.498 local terms energy: -89.630707 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 9.109 (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: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -270.994350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.994350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.759837 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -79.460 Base-Backbone interact. energy: -0.156 local terms energy: -86.443503 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -260.113175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.113175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.988615 (E_RNA) where: Base-Base interactions energy: -180.963 where: short stacking energy: -84.056 Base-Backbone interact. energy: -0.005 local terms energy: -88.020270 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 8.875 (S_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: -264.845162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.845162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.257466 (E_RNA) where: Base-Base interactions energy: -193.118 where: short stacking energy: -76.364 Base-Backbone interact. energy: -0.292 local terms energy: -79.847885 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -24.261 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -260.191018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.191018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.222247 (E_RNA) where: Base-Base interactions energy: -189.778 where: short stacking energy: -81.420 Base-Backbone interact. energy: -0.009 local terms energy: -78.435044 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 8.031 (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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -253.055944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.055944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.683136 (E_RNA) where: Base-Base interactions energy: -190.306 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.003 local terms energy: -73.373692 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 10.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -236.340830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.340830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.505513 (E_RNA) where: Base-Base interactions energy: -170.055 where: short stacking energy: -76.931 Base-Backbone interact. energy: -0.165 local terms energy: -76.285534 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 10.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -233.433417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.433417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.691535 (E_RNA) where: Base-Base interactions energy: -166.454 where: short stacking energy: -76.653 Base-Backbone interact. energy: 0.801 local terms energy: -78.038576 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 10.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -239.704210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.704210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.310860 (E_RNA) where: Base-Base interactions energy: -162.489 where: short stacking energy: -64.985 Base-Backbone interact. energy: 1.329 local terms energy: -87.151562 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -224.077442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.077442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.730674 (E_RNA) where: Base-Base interactions energy: -160.723 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.004 local terms energy: -73.004192 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -18.062 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -289.644297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.644297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.078227 (E_RNA) where: Base-Base interactions energy: -213.146 where: short stacking energy: -91.733 Base-Backbone interact. energy: -0.084 local terms energy: -85.847926 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -273.598940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.598940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.121842 (E_RNA) where: Base-Base interactions energy: -200.935 where: short stacking energy: -86.575 Base-Backbone interact. energy: -0.095 local terms energy: -82.091671 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -261.187097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.187097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.408821 (E_RNA) where: Base-Base interactions energy: -183.867 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.012 local terms energy: -86.530149 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 9.222 (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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -267.167944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.167944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.382785 (E_RNA) where: Base-Base interactions energy: -189.449 where: short stacking energy: -84.150 Base-Backbone interact. energy: -0.019 local terms energy: -86.914427 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 9.215 (S_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: 140 Temperature: 1.100000 Total energy: -248.889568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.889568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.196423 (E_RNA) where: Base-Base interactions energy: -184.261 where: short stacking energy: -70.820 Base-Backbone interact. energy: -0.001 local terms energy: -73.933602 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 9.307 (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: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -249.768503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.768503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.094742 (E_RNA) where: Base-Base interactions energy: -188.657 where: short stacking energy: -76.404 Base-Backbone interact. energy: -0.001 local terms energy: -70.437097 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -245.465484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.465484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.142132 (E_RNA) where: Base-Base interactions energy: -174.084 where: short stacking energy: -70.545 Base-Backbone interact. energy: 0.144 local terms energy: -81.202035 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -230.815498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.815498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.185621 (E_RNA) where: Base-Base interactions energy: -161.471 where: short stacking energy: -73.199 Base-Backbone interact. energy: -0.740 local terms energy: -78.975148 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 10.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -205.762979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.762979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.518485 (E_RNA) where: Base-Base interactions energy: -148.408 where: short stacking energy: -63.109 Base-Backbone interact. energy: -0.027 local terms energy: -65.083958 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -10.914 flat angles C4'-P-C4' energy: -11.477 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -226.077236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.077236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.019538 (E_RNA) where: Base-Base interactions energy: -168.157 where: short stacking energy: -78.226 Base-Backbone interact. energy: -0.004 local terms energy: -65.858471 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -293.506821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.506821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.378075 (E_RNA) where: Base-Base interactions energy: -210.479 where: short stacking energy: -92.271 Base-Backbone interact. energy: -0.071 local terms energy: -92.828767 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 9.871 (S_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: 141 Temperature: 0.950000 Total energy: -266.473197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.473197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.568876 (E_RNA) where: Base-Base interactions energy: -183.938 where: short stacking energy: -79.240 Base-Backbone interact. energy: -0.001 local terms energy: -91.629427 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -257.482229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.482229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.790763 (E_RNA) where: Base-Base interactions energy: -186.124 where: short stacking energy: -83.566 Base-Backbone interact. energy: -0.002 local terms energy: -80.664127 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -264.511334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.511334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.348660 (E_RNA) where: Base-Base interactions energy: -186.892 where: short stacking energy: -74.923 Base-Backbone interact. energy: -0.273 local terms energy: -87.183406 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 9.837 (S_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: -252.131529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.131529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.828561 (E_RNA) where: Base-Base interactions energy: -178.098 where: short stacking energy: -79.407 Base-Backbone interact. energy: -0.007 local terms energy: -84.723956 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 10.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -244.223469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.223469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.803139 (E_RNA) where: Base-Base interactions energy: -171.383 where: short stacking energy: -73.640 Base-Backbone interact. energy: -0.007 local terms energy: -81.413347 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. 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: -245.010287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.010287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.518130 (E_RNA) where: Base-Base interactions energy: -169.492 where: short stacking energy: -75.035 Base-Backbone interact. energy: -0.138 local terms energy: -83.887338 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -234.713798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.713798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.614345 (E_RNA) where: Base-Base interactions energy: -170.982 where: short stacking energy: -71.846 Base-Backbone interact. energy: -0.001 local terms energy: -72.630622 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -6.191 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -242.198826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.198826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.334798 (E_RNA) where: Base-Base interactions energy: -172.933 where: short stacking energy: -67.526 Base-Backbone interact. energy: 0.776 local terms energy: -79.177602 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -232.409830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.409830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.687255 (E_RNA) where: Base-Base interactions energy: -171.903 where: short stacking energy: -75.311 Base-Backbone interact. energy: -0.006 local terms energy: -69.777865 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -10.792 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 9.277 (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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -284.084726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.084726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.912629 (E_RNA) where: Base-Base interactions energy: -207.029 where: short stacking energy: -83.453 Base-Backbone interact. energy: -0.034 local terms energy: -86.849148 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 9.828 (S_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: 142 Temperature: 0.950000 Total energy: -260.724707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.724707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.187500 (E_RNA) where: Base-Base interactions energy: -184.315 where: short stacking energy: -81.825 Base-Backbone interact. energy: -0.036 local terms energy: -85.836963 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -277.481951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.481951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.033767 (E_RNA) where: Base-Base interactions energy: -203.958 where: short stacking energy: -83.778 Base-Backbone interact. energy: -0.002 local terms energy: -82.074291 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -261.923021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.923021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.533267 (E_RNA) where: Base-Base interactions energy: -193.507 where: short stacking energy: -82.680 Base-Backbone interact. energy: -0.012 local terms energy: -78.014891 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -10.878 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -265.091129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.091129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.767583 (E_RNA) where: Base-Base interactions energy: -186.372 where: short stacking energy: -82.773 Base-Backbone interact. energy: 1.211 local terms energy: -89.606781 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -246.336440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.336440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.184024 (E_RNA) where: Base-Base interactions energy: -181.871 where: short stacking energy: -79.229 Base-Backbone interact. energy: -0.038 local terms energy: -75.274800 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 10.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -248.792893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.792893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.359103 (E_RNA) where: Base-Base interactions energy: -177.591 where: short stacking energy: -77.445 Base-Backbone interact. energy: -0.017 local terms energy: -80.750905 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -240.214577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.214577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.047816 (E_RNA) where: Base-Base interactions energy: -180.751 where: short stacking energy: -73.902 Base-Backbone interact. energy: -0.235 local terms energy: -70.062151 where: bonds (distance) C4'-P energy: -6.925 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 10.833 (S_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: 142 Temperature: 1.300000 Total energy: -231.643582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.643582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.416480 (E_RNA) where: Base-Base interactions energy: -170.449 where: short stacking energy: -76.179 Base-Backbone interact. energy: -0.037 local terms energy: -70.929718 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 9.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -239.082464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.082464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.573469 (E_RNA) where: Base-Base interactions energy: -167.122 where: short stacking energy: -79.027 Base-Backbone interact. energy: -0.005 local terms energy: -82.446736 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 10.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -286.256825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.256825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.370852 (E_RNA) where: Base-Base interactions energy: -207.694 where: short stacking energy: -88.623 Base-Backbone interact. energy: -0.296 local terms energy: -87.380775 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 9.114 (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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -286.534044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.534044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.945308 (E_RNA) where: Base-Base interactions energy: -208.889 where: short stacking energy: -88.729 Base-Backbone interact. energy: -0.022 local terms energy: -87.034781 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -255.494150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.494150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.807219 (E_RNA) where: Base-Base interactions energy: -181.562 where: short stacking energy: -82.081 Base-Backbone interact. energy: -0.004 local terms energy: -84.241471 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -261.108837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.108837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.571809 (E_RNA) where: Base-Base interactions energy: -186.826 where: short stacking energy: -72.851 Base-Backbone interact. energy: -0.002 local terms energy: -82.743989 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 8.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -249.302098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.302098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.766874 (E_RNA) where: Base-Base interactions energy: -171.710 where: short stacking energy: -77.019 Base-Backbone interact. energy: -0.004 local terms energy: -86.052988 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -252.408607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.408607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.167264 (E_RNA) where: Base-Base interactions energy: -186.204 where: short stacking energy: -77.642 Base-Backbone interact. energy: -0.000 local terms energy: -74.963171 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 8.759 (S_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: 143 Temperature: 1.200000 Total energy: -248.285579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.285579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.588816 (E_RNA) where: Base-Base interactions energy: -172.517 where: short stacking energy: -76.928 Base-Backbone interact. energy: -0.071 local terms energy: -85.000984 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -232.600719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.600719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.191324 (E_RNA) where: Base-Base interactions energy: -172.204 where: short stacking energy: -72.155 Base-Backbone interact. energy: -0.158 local terms energy: -70.829458 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -11.041 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 10.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -228.747280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.747280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.312807 (E_RNA) where: Base-Base interactions energy: -158.176 where: short stacking energy: -68.681 Base-Backbone interact. energy: -0.055 local terms energy: -79.082486 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -233.400559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.400559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.537420 (E_RNA) where: Base-Base interactions energy: -158.261 where: short stacking energy: -66.089 Base-Backbone interact. energy: -0.026 local terms energy: -84.251073 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 9.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -285.166213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.166213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.468574 (E_RNA) where: Base-Base interactions energy: -212.839 where: short stacking energy: -87.643 Base-Backbone interact. energy: -0.054 local terms energy: -81.576209 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -281.322578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.322578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.595292 (E_RNA) where: Base-Base interactions energy: -202.506 where: short stacking energy: -85.723 Base-Backbone interact. energy: -0.002 local terms energy: -87.086694 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -277.582721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.582721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.287310 (E_RNA) where: Base-Base interactions energy: -200.533 where: short stacking energy: -86.752 Base-Backbone interact. energy: -0.030 local terms energy: -86.725004 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 9.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -253.526297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.526297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.730883 (E_RNA) where: Base-Base interactions energy: -179.614 where: short stacking energy: -74.686 Base-Backbone interact. energy: -0.004 local terms energy: -84.111917 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 10.205 (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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -255.045446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.045446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.479137 (E_RNA) where: Base-Base interactions energy: -180.132 where: short stacking energy: -76.681 Base-Backbone interact. energy: 0.495 local terms energy: -84.842040 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -251.154906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.154906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.672200 (E_RNA) where: Base-Base interactions energy: -179.523 where: short stacking energy: -76.695 Base-Backbone interact. energy: -0.080 local terms energy: -81.069070 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -246.717739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.717739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.666308 (E_RNA) where: Base-Base interactions energy: -178.753 where: short stacking energy: -74.024 Base-Backbone interact. energy: -0.114 local terms energy: -76.799278 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -237.385699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.385699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.555390 (E_RNA) where: Base-Base interactions energy: -174.738 where: short stacking energy: -70.741 Base-Backbone interact. energy: -0.006 local terms energy: -72.810744 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 10.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -230.619718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.619718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.964278 (E_RNA) where: Base-Base interactions energy: -156.938 where: short stacking energy: -65.759 Base-Backbone interact. energy: -0.043 local terms energy: -83.983507 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 10.345 (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: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -227.971138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.971138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.574626 (E_RNA) where: Base-Base interactions energy: -149.806 where: short stacking energy: -58.368 Base-Backbone interact. energy: -0.489 local terms energy: -87.279356 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. 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: -278.944814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.944814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.054010 (E_RNA) where: Base-Base interactions energy: -207.493 where: short stacking energy: -85.287 Base-Backbone interact. energy: -0.371 local terms energy: -81.190204 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 10.109 (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: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -281.773644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.773644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.740456 (E_RNA) where: Base-Base interactions energy: -203.676 where: short stacking energy: -86.057 Base-Backbone interact. energy: -0.004 local terms energy: -88.060102 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 9.967 (S_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: 145 Temperature: 1.000000 Total energy: -286.180192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.180192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.972584 (E_RNA) where: Base-Base interactions energy: -211.184 where: short stacking energy: -91.289 Base-Backbone interact. energy: -0.324 local terms energy: -84.465206 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 9.792 (S_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: -252.584567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.584567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.733381 (E_RNA) where: Base-Base interactions energy: -178.741 where: short stacking energy: -71.918 Base-Backbone interact. energy: -0.807 local terms energy: -82.185756 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -249.847157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.847157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.573207 (E_RNA) where: Base-Base interactions energy: -178.515 where: short stacking energy: -78.491 Base-Backbone interact. energy: -0.001 local terms energy: -81.056397 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -252.118913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.118913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.371989 (E_RNA) where: Base-Base interactions energy: -175.642 where: short stacking energy: -79.297 Base-Backbone interact. energy: -0.705 local terms energy: -86.024312 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 10.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -239.139143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.139143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.801164 (E_RNA) where: Base-Base interactions energy: -166.808 where: short stacking energy: -66.829 Base-Backbone interact. energy: -0.908 local terms energy: -81.084697 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 9.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -238.439863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.439863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.758180 (E_RNA) where: Base-Base interactions energy: -173.428 where: short stacking energy: -79.550 Base-Backbone interact. energy: 2.273 local terms energy: -77.602750 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 10.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -234.347722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.347722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.357714 (E_RNA) where: Base-Base interactions energy: -161.696 where: short stacking energy: -67.258 Base-Backbone interact. energy: -0.028 local terms energy: -81.633699 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 9.010 (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: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -208.177480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.177480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.398685 (E_RNA) where: Base-Base interactions energy: -149.101 where: short stacking energy: -56.923 Base-Backbone interact. energy: -0.292 local terms energy: -68.005656 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 9.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -283.883202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.883202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.257743 (E_RNA) where: Base-Base interactions energy: -209.763 where: short stacking energy: -86.241 Base-Backbone interact. energy: 0.233 local terms energy: -83.728319 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -269.944948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.944948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.208349 (E_RNA) where: Base-Base interactions energy: -190.672 where: short stacking energy: -80.693 Base-Backbone interact. energy: -0.000 local terms energy: -88.536058 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -279.226646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.226646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.187360 (E_RNA) where: Base-Base interactions energy: -203.191 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.070 local terms energy: -85.926552 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 9.961 (S_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: -255.821893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.821893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.410686 (E_RNA) where: Base-Base interactions energy: -187.679 where: short stacking energy: -76.529 Base-Backbone interact. energy: -0.005 local terms energy: -77.727292 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 9.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -246.235778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.235778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.259967 (E_RNA) where: Base-Base interactions energy: -171.646 where: short stacking energy: -73.462 Base-Backbone interact. energy: -0.007 local terms energy: -84.606945 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 10.024 (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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -245.509585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.509585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.538288 (E_RNA) where: Base-Base interactions energy: -173.569 where: short stacking energy: -74.097 Base-Backbone interact. energy: -0.022 local terms energy: -81.947734 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 10.029 (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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -240.987195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.987195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.045196 (E_RNA) where: Base-Base interactions energy: -177.065 where: short stacking energy: -69.228 Base-Backbone interact. energy: -0.001 local terms energy: -73.979387 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 10.058 (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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -233.394481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.394481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.131060 (E_RNA) where: Base-Base interactions energy: -173.135 where: short stacking energy: -67.902 Base-Backbone interact. energy: -0.140 local terms energy: -69.855767 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 9.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -229.859595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.859595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.929232 (E_RNA) where: Base-Base interactions energy: -162.608 where: short stacking energy: -70.751 Base-Backbone interact. energy: -0.004 local terms energy: -76.317605 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -223.517165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.517165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.194432 (E_RNA) where: Base-Base interactions energy: -159.539 where: short stacking energy: -71.325 Base-Backbone interact. energy: 0.526 local terms energy: -74.182153 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -281.208554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.208554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.145563 (E_RNA) where: Base-Base interactions energy: -207.264 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.006 local terms energy: -82.875947 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -264.912688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.912688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.677223 (E_RNA) where: Base-Base interactions energy: -193.686 where: short stacking energy: -78.484 Base-Backbone interact. energy: -0.064 local terms energy: -80.926859 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 9.765 (S_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: 147 Temperature: 1.000000 Total energy: -273.201048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.201048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.203622 (E_RNA) where: Base-Base interactions energy: -192.952 where: short stacking energy: -77.375 Base-Backbone interact. energy: -0.639 local terms energy: -89.613159 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 10.003 (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: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -262.744973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.744973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.511684 (E_RNA) where: Base-Base interactions energy: -197.013 where: short stacking energy: -74.652 Base-Backbone interact. energy: -0.006 local terms energy: -74.492210 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 8.767 (S_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: 147 Temperature: 1.100000 Total energy: -249.437025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.437025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.156609 (E_RNA) where: Base-Base interactions energy: -182.297 where: short stacking energy: -76.089 Base-Backbone interact. energy: -0.013 local terms energy: -76.846236 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 9.720 (S_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: 147 Temperature: 1.150000 Total energy: -252.328148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.328148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.361654 (E_RNA) where: Base-Base interactions energy: -176.818 where: short stacking energy: -78.170 Base-Backbone interact. energy: -0.001 local terms energy: -85.543033 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 10.034 (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: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -224.654448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.654448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.332938 (E_RNA) where: Base-Base interactions energy: -159.628 where: short stacking energy: -73.848 Base-Backbone interact. energy: -0.065 local terms energy: -75.639679 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 10.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -244.564638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.564638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.824590 (E_RNA) where: Base-Base interactions energy: -171.060 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.068 local terms energy: -82.696981 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 9.260 (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: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -239.483227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.483227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.624666 (E_RNA) where: Base-Base interactions energy: -176.862 where: short stacking energy: -78.921 Base-Backbone interact. energy: -0.001 local terms energy: -71.761933 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 9.141 (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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -207.156576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.156576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.057294 (E_RNA) where: Base-Base interactions energy: -153.275 where: short stacking energy: -64.485 Base-Backbone interact. energy: -0.374 local terms energy: -61.408891 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. 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: -266.461900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.461900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.975895 (E_RNA) where: Base-Base interactions energy: -187.570 where: short stacking energy: -80.159 Base-Backbone interact. energy: -0.101 local terms energy: -89.305224 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 10.514 (S_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: 148 Temperature: 0.950000 Total energy: -282.140252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.140252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.603478 (E_RNA) where: Base-Base interactions energy: -204.984 where: short stacking energy: -83.394 Base-Backbone interact. energy: -0.000 local terms energy: -85.618827 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 8.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -282.391194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.391194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.565019 (E_RNA) where: Base-Base interactions energy: -202.735 where: short stacking energy: -87.652 Base-Backbone interact. energy: -0.034 local terms energy: -88.795442 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 9.174 (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: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -261.996510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.996510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.156392 (E_RNA) where: Base-Base interactions energy: -192.086 where: short stacking energy: -79.117 Base-Backbone interact. energy: -0.001 local terms energy: -79.068971 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -256.529604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.529604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.707293 (E_RNA) where: Base-Base interactions energy: -194.024 where: short stacking energy: -80.325 Base-Backbone interact. energy: -0.012 local terms energy: -72.671799 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 10.178 (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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -257.011702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.011702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.513885 (E_RNA) where: Base-Base interactions energy: -192.292 where: short stacking energy: -78.664 Base-Backbone interact. energy: -0.498 local terms energy: -73.723390 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 9.502 (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: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -239.483188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.483188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.684474 (E_RNA) where: Base-Base interactions energy: -170.421 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.000 local terms energy: -78.263544 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 9.201 (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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -208.329933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.329933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.984496 (E_RNA) where: Base-Base interactions energy: -156.297 where: short stacking energy: -68.611 Base-Backbone interact. energy: 0.406 local terms energy: -63.093687 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -11.079 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 10.655 (S_DIST_RNA) chem. 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: -211.686081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.686081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.266244 (E_RNA) where: Base-Base interactions energy: -147.785 where: short stacking energy: -69.702 Base-Backbone interact. energy: 0.169 local terms energy: -74.650132 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 10.580 (S_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: 148 Temperature: 1.350000 Total energy: -236.779769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.779769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.875377 (E_RNA) where: Base-Base interactions energy: -167.641 where: short stacking energy: -63.962 Base-Backbone interact. energy: -0.118 local terms energy: -80.116028 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 11.096 (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: 149 Temperature: 0.900000 Total energy: -271.007975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.007975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.763400 (E_RNA) where: Base-Base interactions energy: -192.653 where: short stacking energy: -86.998 Base-Backbone interact. energy: -0.007 local terms energy: -88.103231 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 9.755 (S_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: -278.408970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.408970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.290076 (E_RNA) where: Base-Base interactions energy: -197.397 where: short stacking energy: -84.527 Base-Backbone interact. energy: -0.088 local terms energy: -89.805031 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 8.881 (S_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: 149 Temperature: 1.000000 Total energy: -278.625124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.625124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.498071 (E_RNA) where: Base-Base interactions energy: -198.974 where: short stacking energy: -84.410 Base-Backbone interact. energy: -0.009 local terms energy: -88.515337 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -264.942741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.942741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.903697 (E_RNA) where: Base-Base interactions energy: -188.668 where: short stacking energy: -79.599 Base-Backbone interact. energy: -0.000 local terms energy: -85.235086 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 8.961 (S_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: 149 Temperature: 1.100000 Total energy: -235.661043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.661043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.190309 (E_RNA) where: Base-Base interactions energy: -166.555 where: short stacking energy: -76.618 Base-Backbone interact. energy: -0.089 local terms energy: -78.546526 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -255.859792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.859792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.147662 (E_RNA) where: Base-Base interactions energy: -179.098 where: short stacking energy: -79.600 Base-Backbone interact. energy: -0.001 local terms energy: -85.049342 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 8.288 (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: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -229.679761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.679761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.288451 (E_RNA) where: Base-Base interactions energy: -160.527 where: short stacking energy: -69.607 Base-Backbone interact. energy: -0.016 local terms energy: -78.745763 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -239.640338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.640338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.862331 (E_RNA) where: Base-Base interactions energy: -171.028 where: short stacking energy: -76.211 Base-Backbone interact. energy: -0.009 local terms energy: -77.824453 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 9.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -204.875662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.875662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.584733 (E_RNA) where: Base-Base interactions energy: -141.693 where: short stacking energy: -61.810 Base-Backbone interact. energy: -0.097 local terms energy: -72.794688 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 9.709 (S_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: 149 Temperature: 1.350000 Total energy: -227.772357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.772357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.136859 (E_RNA) where: Base-Base interactions energy: -164.329 where: short stacking energy: -66.350 Base-Backbone interact. energy: -0.081 local terms energy: -71.726759 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -9.522 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -276.755275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.755275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.193074 (E_RNA) where: Base-Base interactions energy: -206.337 where: short stacking energy: -86.098 Base-Backbone interact. energy: -0.658 local terms energy: -79.198087 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 9.438 (S_DIST_RNA) chem. 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: -271.904593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.904593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.644112 (E_RNA) where: Base-Base interactions energy: -185.396 where: short stacking energy: -83.784 Base-Backbone interact. energy: -0.001 local terms energy: -96.246236 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 9.740 (S_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: -288.420807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.420807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.050057 (E_RNA) where: Base-Base interactions energy: -212.457 where: short stacking energy: -86.644 Base-Backbone interact. energy: -0.007 local terms energy: -84.585835 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 8.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -256.616400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.616400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.956058 (E_RNA) where: Base-Base interactions energy: -173.874 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.002 local terms energy: -91.080263 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 8.340 (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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -248.847350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.847350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.018551 (E_RNA) where: Base-Base interactions energy: -186.205 where: short stacking energy: -75.291 Base-Backbone interact. energy: -0.644 local terms energy: -73.169461 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 11.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -244.329904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.329904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.498005 (E_RNA) where: Base-Base interactions energy: -173.457 where: short stacking energy: -67.799 Base-Backbone interact. energy: -0.664 local terms energy: -80.376711 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 10.168 (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: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -250.744155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.744155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.706610 (E_RNA) where: Base-Base interactions energy: -190.886 where: short stacking energy: -81.842 Base-Backbone interact. energy: -0.004 local terms energy: -68.816490 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -4.816 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -241.136285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.136285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.275062 (E_RNA) where: Base-Base interactions energy: -174.815 where: short stacking energy: -73.316 Base-Backbone interact. energy: 0.678 local terms energy: -76.138081 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 9.139 (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: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -221.395068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.395068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.651431 (E_RNA) where: Base-Base interactions energy: -168.498 where: short stacking energy: -67.208 Base-Backbone interact. energy: -0.008 local terms energy: -64.145804 where: bonds (distance) C4'-P energy: -8.759 bonds (distance) P-C4' energy: -9.939 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 11.256 (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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -223.637853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.637853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.149917 (E_RNA) where: Base-Base interactions energy: -154.530 where: short stacking energy: -72.122 Base-Backbone interact. energy: -0.001 local terms energy: -77.618688 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -285.524077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.524077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.239189 (E_RNA) where: Base-Base interactions energy: -207.299 where: short stacking energy: -85.083 Base-Backbone interact. energy: -0.020 local terms energy: -86.920252 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 8.715 (S_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: -287.719129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.719129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.120528 (E_RNA) where: Base-Base interactions energy: -211.459 where: short stacking energy: -86.036 Base-Backbone interact. energy: -0.584 local terms energy: -85.077579 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -255.005984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.005984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.104344 (E_RNA) where: Base-Base interactions energy: -182.259 where: short stacking energy: -73.710 Base-Backbone interact. energy: -0.335 local terms energy: -82.509496 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -266.205913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.205913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.342277 (E_RNA) where: Base-Base interactions energy: -196.839 where: short stacking energy: -86.157 Base-Backbone interact. energy: -0.006 local terms energy: -79.497258 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 10.136 (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: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -269.673038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.673038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.061332 (E_RNA) where: Base-Base interactions energy: -201.034 where: short stacking energy: -86.408 Base-Backbone interact. energy: -0.012 local terms energy: -79.015279 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 10.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -244.114321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.114321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.638840 (E_RNA) where: Base-Base interactions energy: -170.669 where: short stacking energy: -64.180 Base-Backbone interact. energy: -0.042 local terms energy: -82.928042 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 9.525 (S_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: -228.835876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.835876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.185608 (E_RNA) where: Base-Base interactions energy: -161.453 where: short stacking energy: -67.773 Base-Backbone interact. energy: -0.075 local terms energy: -76.657383 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 9.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -221.877716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.877716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.724913 (E_RNA) where: Base-Base interactions energy: -153.203 where: short stacking energy: -61.264 Base-Backbone interact. energy: -0.096 local terms energy: -79.425904 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 10.847 (S_DIST_RNA) chem. 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: -226.709585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.709585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.179388 (E_RNA) where: Base-Base interactions energy: -163.350 where: short stacking energy: -75.538 Base-Backbone interact. energy: -0.013 local terms energy: -70.816922 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -225.011970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.011970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.751367 (E_RNA) where: Base-Base interactions energy: -157.448 where: short stacking energy: -67.481 Base-Backbone interact. energy: 2.625 local terms energy: -78.928398 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 8.739 (S_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: -280.370166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.370166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.296982 (E_RNA) where: Base-Base interactions energy: -210.774 where: short stacking energy: -87.634 Base-Backbone interact. energy: -0.617 local terms energy: -77.906564 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 8.927 (S_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: -275.272017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.272017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.488739 (E_RNA) where: Base-Base interactions energy: -201.616 where: short stacking energy: -83.056 Base-Backbone interact. energy: -0.017 local terms energy: -81.855542 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 8.217 (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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -274.740538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.740538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.640845 (E_RNA) where: Base-Base interactions energy: -198.717 where: short stacking energy: -85.433 Base-Backbone interact. energy: -0.042 local terms energy: -85.881748 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 9.900 (S_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: 152 Temperature: 1.050000 Total energy: -262.266113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.266113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.213704 (E_RNA) where: Base-Base interactions energy: -188.635 where: short stacking energy: -79.523 Base-Backbone interact. energy: -0.001 local terms energy: -82.577771 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 8.948 (S_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: 152 Temperature: 1.100000 Total energy: -249.084629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.084629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.783682 (E_RNA) where: Base-Base interactions energy: -168.605 where: short stacking energy: -75.253 Base-Backbone interact. energy: -0.011 local terms energy: -89.167119 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. 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: -250.458934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.458934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.875399 (E_RNA) where: Base-Base interactions energy: -189.740 where: short stacking energy: -71.473 Base-Backbone interact. energy: -0.144 local terms energy: -68.990758 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 8.416 (S_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: 152 Temperature: 1.200000 Total energy: -238.541762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.541762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.465025 (E_RNA) where: Base-Base interactions energy: -170.134 where: short stacking energy: -75.318 Base-Backbone interact. energy: -0.012 local terms energy: -79.318702 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 10.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -234.983667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.983667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.334636 (E_RNA) where: Base-Base interactions energy: -161.736 where: short stacking energy: -61.475 Base-Backbone interact. energy: -0.019 local terms energy: -81.579884 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 8.351 (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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -230.472963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.472963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.233297 (E_RNA) where: Base-Base interactions energy: -159.339 where: short stacking energy: -60.234 Base-Backbone interact. energy: -0.008 local terms energy: -80.886173 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -228.366716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.366716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.146860 (E_RNA) where: Base-Base interactions energy: -165.298 where: short stacking energy: -71.806 Base-Backbone interact. energy: -0.015 local terms energy: -72.833682 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 9.780 (S_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: -274.006736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.006736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.827711 (E_RNA) where: Base-Base interactions energy: -204.005 where: short stacking energy: -78.927 Base-Backbone interact. energy: -0.027 local terms energy: -78.795194 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -263.685136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.685136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.320783 (E_RNA) where: Base-Base interactions energy: -183.245 where: short stacking energy: -77.986 Base-Backbone interact. energy: 2.262 local terms energy: -91.338060 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 8.636 (S_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: 153 Temperature: 1.000000 Total energy: -270.043414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.043414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.332545 (E_RNA) where: Base-Base interactions energy: -191.824 where: short stacking energy: -78.032 Base-Backbone interact. energy: -0.411 local terms energy: -87.097099 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -257.585018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.585018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.259698 (E_RNA) where: Base-Base interactions energy: -185.016 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.244 local terms energy: -81.999532 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 9.675 (S_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: 153 Temperature: 1.100000 Total energy: -242.920803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.920803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.940919 (E_RNA) where: Base-Base interactions energy: -172.893 where: short stacking energy: -78.257 Base-Backbone interact. energy: -0.006 local terms energy: -81.042097 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 11.020 (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: 153 Temperature: 1.150000 Total energy: -259.058312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.058312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.902539 (E_RNA) where: Base-Base interactions energy: -184.314 where: short stacking energy: -77.126 Base-Backbone interact. energy: -0.004 local terms energy: -84.584570 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 9.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -249.257884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.257884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.744417 (E_RNA) where: Base-Base interactions energy: -180.709 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.009 local terms energy: -78.026073 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -10.099 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -229.598820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.598820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.553242 (E_RNA) where: Base-Base interactions energy: -178.136 where: short stacking energy: -75.518 Base-Backbone interact. energy: -0.009 local terms energy: -61.408624 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -8.003 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 9.954 (S_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: -231.848866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.848866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.568349 (E_RNA) where: Base-Base interactions energy: -165.503 where: short stacking energy: -62.711 Base-Backbone interact. energy: -0.021 local terms energy: -76.044751 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -225.880087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.880087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.563576 (E_RNA) where: Base-Base interactions energy: -161.728 where: short stacking energy: -72.106 Base-Backbone interact. energy: -0.481 local terms energy: -73.355031 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 9.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -267.757016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.757016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.733772 (E_RNA) where: Base-Base interactions energy: -188.881 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.245 local terms energy: -87.608164 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -261.951481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.951481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.387495 (E_RNA) where: Base-Base interactions energy: -181.422 where: short stacking energy: -84.264 Base-Backbone interact. energy: -0.012 local terms energy: -89.953472 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -266.636376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.636376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.794285 (E_RNA) where: Base-Base interactions energy: -189.614 where: short stacking energy: -84.307 Base-Backbone interact. energy: -0.000 local terms energy: -87.180090 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 10.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -269.063180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.063180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.972987 (E_RNA) where: Base-Base interactions energy: -199.457 where: short stacking energy: -85.169 Base-Backbone interact. energy: -0.002 local terms energy: -79.513653 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 9.910 (S_DIST_RNA) chem. 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: -276.769482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.769482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.347353 (E_RNA) where: Base-Base interactions energy: -199.837 where: short stacking energy: -80.558 Base-Backbone interact. energy: -0.004 local terms energy: -86.507014 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -254.298427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.298427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.117291 (E_RNA) where: Base-Base interactions energy: -177.782 where: short stacking energy: -75.232 Base-Backbone interact. energy: -0.014 local terms energy: -85.321172 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 8.819 (S_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: 154 Temperature: 1.200000 Total energy: -247.398631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.398631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.771682 (E_RNA) where: Base-Base interactions energy: -173.275 where: short stacking energy: -71.442 Base-Backbone interact. energy: -0.102 local terms energy: -82.394891 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -239.155881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.155881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.892068 (E_RNA) where: Base-Base interactions energy: -171.121 where: short stacking energy: -70.093 Base-Backbone interact. energy: -0.003 local terms energy: -76.768033 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -204.123021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.123021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.511332 (E_RNA) where: Base-Base interactions energy: -145.612 where: short stacking energy: -67.403 Base-Backbone interact. energy: -1.072 local terms energy: -67.827575 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -10.191 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 10.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -215.139600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.139600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.802039 (E_RNA) where: Base-Base interactions energy: -162.307 where: short stacking energy: -73.801 Base-Backbone interact. energy: -0.020 local terms energy: -63.475311 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: 0.937 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 10.662 (S_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: -274.668736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.668736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.922577 (E_RNA) where: Base-Base interactions energy: -191.307 where: short stacking energy: -86.391 Base-Backbone interact. energy: -0.002 local terms energy: -92.614047 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -268.811635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.811635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.683237 (E_RNA) where: Base-Base interactions energy: -194.147 where: short stacking energy: -79.729 Base-Backbone interact. energy: -0.001 local terms energy: -84.535087 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 9.872 (S_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: 155 Temperature: 1.000000 Total energy: -254.037321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.037321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.717924 (E_RNA) where: Base-Base interactions energy: -179.725 where: short stacking energy: -74.158 Base-Backbone interact. energy: 0.396 local terms energy: -83.388771 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -270.946911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.946911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.976961 (E_RNA) where: Base-Base interactions energy: -204.337 where: short stacking energy: -89.114 Base-Backbone interact. energy: -0.301 local terms energy: -76.338932 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 10.030 (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: 155 Temperature: 1.100000 Total energy: -261.682534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.682534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.730835 (E_RNA) where: Base-Base interactions energy: -185.947 where: short stacking energy: -70.123 Base-Backbone interact. energy: -0.050 local terms energy: -84.734327 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 9.048 (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: 155 Temperature: 1.150000 Total energy: -261.400975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.400975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.089993 (E_RNA) where: Base-Base interactions energy: -187.187 where: short stacking energy: -81.397 Base-Backbone interact. energy: -0.004 local terms energy: -83.898856 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 9.689 (S_DIST_RNA) chem. 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: -246.505368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.505368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.810085 (E_RNA) where: Base-Base interactions energy: -175.321 where: short stacking energy: -85.445 Base-Backbone interact. energy: -0.001 local terms energy: -80.488148 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 9.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -248.091612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.091612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.292561 (E_RNA) where: Base-Base interactions energy: -177.666 where: short stacking energy: -73.990 Base-Backbone interact. energy: -0.005 local terms energy: -80.621480 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 10.201 (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: 155 Temperature: 1.300000 Total energy: -200.196667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.196667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.860230 (E_RNA) where: Base-Base interactions energy: -137.645 where: short stacking energy: -60.335 Base-Backbone interact. energy: -0.061 local terms energy: -72.154550 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 9.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -213.176901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.176901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.775559 (E_RNA) where: Base-Base interactions energy: -159.027 where: short stacking energy: -63.145 Base-Backbone interact. energy: -0.043 local terms energy: -63.705818 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. 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: -275.408073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.408073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.786031 (E_RNA) where: Base-Base interactions energy: -190.214 where: short stacking energy: -82.827 Base-Backbone interact. energy: -0.001 local terms energy: -95.570824 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 10.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -263.051873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.051873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.518653 (E_RNA) where: Base-Base interactions energy: -190.437 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.018 local terms energy: -82.063772 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -277.993222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.993222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.163684 (E_RNA) where: Base-Base interactions energy: -206.451 where: short stacking energy: -87.815 Base-Backbone interact. energy: -0.016 local terms energy: -80.696460 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -257.506347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.506347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.409597 (E_RNA) where: Base-Base interactions energy: -179.522 where: short stacking energy: -77.673 Base-Backbone interact. energy: -0.003 local terms energy: -86.884874 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -254.670795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.670795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.580341 (E_RNA) where: Base-Base interactions energy: -180.342 where: short stacking energy: -75.259 Base-Backbone interact. energy: -0.053 local terms energy: -83.184907 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 8.910 (S_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: 156 Temperature: 1.150000 Total energy: -247.176655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.176655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.066248 (E_RNA) where: Base-Base interactions energy: -183.471 where: short stacking energy: -80.982 Base-Backbone interact. energy: -0.000 local terms energy: -75.594578 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 11.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -248.269223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.269223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.961665 (E_RNA) where: Base-Base interactions energy: -177.571 where: short stacking energy: -74.595 Base-Backbone interact. energy: -0.105 local terms energy: -80.285938 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -223.917531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.917531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.008693 (E_RNA) where: Base-Base interactions energy: -163.582 where: short stacking energy: -68.402 Base-Backbone interact. energy: 1.635 local terms energy: -70.061354 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -212.334238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.334238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.465840 (E_RNA) where: Base-Base interactions energy: -154.134 where: short stacking energy: -69.324 Base-Backbone interact. energy: -0.005 local terms energy: -69.327153 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 11.132 (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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -209.329234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.329234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.684747 (E_RNA) where: Base-Base interactions energy: -163.116 where: short stacking energy: -66.298 Base-Backbone interact. energy: -0.085 local terms energy: -59.483809 where: bonds (distance) C4'-P energy: -5.255 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 13.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -272.510158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.510158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.851916 (E_RNA) where: Base-Base interactions energy: -187.816 where: short stacking energy: -85.162 Base-Backbone interact. energy: -0.047 local terms energy: -93.988322 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 9.342 (S_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: 157 Temperature: 0.950000 Total energy: -277.837953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.837953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.767250 (E_RNA) where: Base-Base interactions energy: -200.577 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.003 local terms energy: -86.187806 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -257.700933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.700933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.989807 (E_RNA) where: Base-Base interactions energy: -180.756 where: short stacking energy: -82.457 Base-Backbone interact. energy: -0.543 local terms energy: -84.691148 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -264.751738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.751738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.768176 (E_RNA) where: Base-Base interactions energy: -192.156 where: short stacking energy: -85.277 Base-Backbone interact. energy: -0.001 local terms energy: -81.611302 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 9.016 (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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -253.809214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.809214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.418242 (E_RNA) where: Base-Base interactions energy: -176.439 where: short stacking energy: -74.715 Base-Backbone interact. energy: -0.002 local terms energy: -86.977357 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 9.609 (S_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: 157 Temperature: 1.150000 Total energy: -262.350900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.350900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.026986 (E_RNA) where: Base-Base interactions energy: -185.774 where: short stacking energy: -74.774 Base-Backbone interact. energy: -0.801 local terms energy: -85.452708 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -250.862440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.862440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.863385 (E_RNA) where: Base-Base interactions energy: -181.261 where: short stacking energy: -77.716 Base-Backbone interact. energy: -0.003 local terms energy: -77.599730 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 8.001 (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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -222.163982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.163982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.753748 (E_RNA) where: Base-Base interactions energy: -154.204 where: short stacking energy: -73.555 Base-Backbone interact. energy: -0.036 local terms energy: -82.513462 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 14.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -223.083090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.083090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.730781 (E_RNA) where: Base-Base interactions energy: -166.286 where: short stacking energy: -69.761 Base-Backbone interact. energy: -0.043 local terms energy: -67.401501 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 10.648 (S_DIST_RNA) chem. 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: -227.807909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.807909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.815540 (E_RNA) where: Base-Base interactions energy: -169.207 where: short stacking energy: -73.636 Base-Backbone interact. energy: -0.012 local terms energy: -68.596027 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 10.008 (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: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -288.940928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.940928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.325162 (E_RNA) where: Base-Base interactions energy: -209.400 where: short stacking energy: -92.630 Base-Backbone interact. energy: -0.048 local terms energy: -89.876949 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 10.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -269.087849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.087849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.452068 (E_RNA) where: Base-Base interactions energy: -191.557 where: short stacking energy: -82.362 Base-Backbone interact. energy: -0.003 local terms energy: -86.892131 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -262.290480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.290480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.062048 (E_RNA) where: Base-Base interactions energy: -182.454 where: short stacking energy: -80.830 Base-Backbone interact. energy: -0.020 local terms energy: -89.588122 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -260.072041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.072041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.649152 (E_RNA) where: Base-Base interactions energy: -177.773 where: short stacking energy: -83.715 Base-Backbone interact. energy: -0.001 local terms energy: -90.874847 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -252.612648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.612648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.112107 (E_RNA) where: Base-Base interactions energy: -180.161 where: short stacking energy: -79.500 Base-Backbone interact. energy: 0.715 local terms energy: -83.665401 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -249.422779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.422779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.014366 (E_RNA) where: Base-Base interactions energy: -177.851 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.001 local terms energy: -81.162955 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -224.517499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.517499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.685911 (E_RNA) where: Base-Base interactions energy: -156.455 where: short stacking energy: -64.238 Base-Backbone interact. energy: -0.091 local terms energy: -76.139852 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 8.168 (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: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -241.906898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.906898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.281014 (E_RNA) where: Base-Base interactions energy: -173.049 where: short stacking energy: -74.321 Base-Backbone interact. energy: -0.001 local terms energy: -78.230382 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -225.250487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.250487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.847506 (E_RNA) where: Base-Base interactions energy: -165.497 where: short stacking energy: -72.901 Base-Backbone interact. energy: -0.577 local terms energy: -69.773919 where: bonds (distance) C4'-P energy: -8.609 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 10.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -212.566163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.566163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.536600 (E_RNA) where: Base-Base interactions energy: -159.110 where: short stacking energy: -66.829 Base-Backbone interact. energy: -0.356 local terms energy: -63.071346 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -8.959 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -285.690257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.690257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.918527 (E_RNA) where: Base-Base interactions energy: -205.153 where: short stacking energy: -86.567 Base-Backbone interact. energy: -0.030 local terms energy: -89.736180 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 9.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -267.923771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.923771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.366435 (E_RNA) where: Base-Base interactions energy: -187.494 where: short stacking energy: -79.086 Base-Backbone interact. energy: -0.008 local terms energy: -88.864491 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 8.443 (S_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: -259.802536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.802536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.671668 (E_RNA) where: Base-Base interactions energy: -182.901 where: short stacking energy: -77.566 Base-Backbone interact. energy: -0.124 local terms energy: -86.646525 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -254.246825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.246825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.928186 (E_RNA) where: Base-Base interactions energy: -184.523 where: short stacking energy: -76.200 Base-Backbone interact. energy: 0.848 local terms energy: -80.253568 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -255.291425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.291425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.340483 (E_RNA) where: Base-Base interactions energy: -178.441 where: short stacking energy: -78.952 Base-Backbone interact. energy: -0.242 local terms energy: -87.658360 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 11.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -244.739783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.739783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.344729 (E_RNA) where: Base-Base interactions energy: -172.231 where: short stacking energy: -76.830 Base-Backbone interact. energy: -0.006 local terms energy: -83.107507 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 10.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -223.053880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.053880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.716835 (E_RNA) where: Base-Base interactions energy: -154.289 where: short stacking energy: -62.132 Base-Backbone interact. energy: -0.090 local terms energy: -77.337222 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -241.246279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.246279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.320926 (E_RNA) where: Base-Base interactions energy: -169.481 where: short stacking energy: -76.231 Base-Backbone interact. energy: -0.003 local terms energy: -80.836971 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 9.075 (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: 159 Temperature: 1.300000 Total energy: -214.243423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.243423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.102767 (E_RNA) where: Base-Base interactions energy: -156.365 where: short stacking energy: -61.257 Base-Backbone interact. energy: -0.115 local terms energy: -69.622466 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 11.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -211.200343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.200343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.786511 (E_RNA) where: Base-Base interactions energy: -155.113 where: short stacking energy: -75.758 Base-Backbone interact. energy: -0.042 local terms energy: -67.632041 where: bonds (distance) C4'-P energy: -5.508 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 11.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -269.778424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.778424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.140050 (E_RNA) where: Base-Base interactions energy: -190.811 where: short stacking energy: -81.675 Base-Backbone interact. energy: -0.001 local terms energy: -88.328608 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 9.362 (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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -280.037885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.037885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.982363 (E_RNA) where: Base-Base interactions energy: -200.273 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.005 local terms energy: -88.704317 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 8.944 (S_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: -260.605889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.605889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.276557 (E_RNA) where: Base-Base interactions energy: -184.774 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.007 local terms energy: -87.495662 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 11.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -277.070489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.070489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.633463 (E_RNA) where: Base-Base interactions energy: -196.925 where: short stacking energy: -81.284 Base-Backbone interact. energy: -0.011 local terms energy: -88.697149 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 8.563 (S_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: 160 Temperature: 1.100000 Total energy: -252.918265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.918265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.652045 (E_RNA) where: Base-Base interactions energy: -178.276 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.001 local terms energy: -83.374733 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -264.437440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.437440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.773543 (E_RNA) where: Base-Base interactions energy: -191.326 where: short stacking energy: -81.938 Base-Backbone interact. energy: -0.017 local terms energy: -83.430446 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -244.385532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.385532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.619264 (E_RNA) where: Base-Base interactions energy: -177.169 where: short stacking energy: -77.842 Base-Backbone interact. energy: -0.003 local terms energy: -76.447059 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 9.234 (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: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -243.221030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.221030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.940626 (E_RNA) where: Base-Base interactions energy: -167.564 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.318 local terms energy: -86.058522 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -225.745551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.745551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.240907 (E_RNA) where: Base-Base interactions energy: -165.959 where: short stacking energy: -66.829 Base-Backbone interact. energy: 0.650 local terms energy: -69.931709 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -9.611 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -242.271736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.271736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.472789 (E_RNA) where: Base-Base interactions energy: -171.289 where: short stacking energy: -75.251 Base-Backbone interact. energy: -0.001 local terms energy: -80.182342 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -277.386334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.386334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.662449 (E_RNA) where: Base-Base interactions energy: -190.702 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.001 local terms energy: -95.958880 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -279.824709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.824709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.368232 (E_RNA) where: Base-Base interactions energy: -204.285 where: short stacking energy: -87.761 Base-Backbone interact. energy: -0.021 local terms energy: -86.062198 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 10.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -268.120943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.120943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.246940 (E_RNA) where: Base-Base interactions energy: -181.728 where: short stacking energy: -80.753 Base-Backbone interact. energy: -0.239 local terms energy: -95.279800 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 9.126 (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: 161 Temperature: 1.050000 Total energy: -259.330779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.330779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.277066 (E_RNA) where: Base-Base interactions energy: -177.797 where: short stacking energy: -78.410 Base-Backbone interact. energy: 1.160 local terms energy: -91.639961 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -249.197332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.197332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.635335 (E_RNA) where: Base-Base interactions energy: -176.065 where: short stacking energy: -78.495 Base-Backbone interact. energy: -0.003 local terms energy: -81.567603 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 8.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -247.408455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.408455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.481412 (E_RNA) where: Base-Base interactions energy: -180.102 where: short stacking energy: -73.255 Base-Backbone interact. energy: -0.301 local terms energy: -78.079154 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 11.073 (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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -239.534607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.534607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.654202 (E_RNA) where: Base-Base interactions energy: -168.750 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.563 local terms energy: -79.341355 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -243.275529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.275529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.988461 (E_RNA) where: Base-Base interactions energy: -165.505 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.007 local terms energy: -87.476090 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. 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: -235.082738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.082738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.834782 (E_RNA) where: Base-Base interactions energy: -161.599 where: short stacking energy: -68.659 Base-Backbone interact. energy: -0.210 local terms energy: -83.025715 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 9.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -226.949911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.949911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.782688 (E_RNA) where: Base-Base interactions energy: -162.698 where: short stacking energy: -65.969 Base-Backbone interact. energy: 0.581 local terms energy: -74.665085 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 9.833 (S_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: 162 Temperature: 0.900000 Total energy: -277.747228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.747228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.910908 (E_RNA) where: Base-Base interactions energy: -201.493 where: short stacking energy: -81.817 Base-Backbone interact. energy: -0.129 local terms energy: -85.289167 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 9.164 (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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -268.753000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.753000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.145096 (E_RNA) where: Base-Base interactions energy: -189.008 where: short stacking energy: -82.126 Base-Backbone interact. energy: -0.000 local terms energy: -89.137143 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 9.392 (S_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: 162 Temperature: 1.000000 Total energy: -270.593849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.593849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.056118 (E_RNA) where: Base-Base interactions energy: -194.928 where: short stacking energy: -83.468 Base-Backbone interact. energy: -0.001 local terms energy: -85.126613 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 9.462 (S_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: 162 Temperature: 1.050000 Total energy: -268.264364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.264364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.187130 (E_RNA) where: Base-Base interactions energy: -194.397 where: short stacking energy: -79.744 Base-Backbone interact. energy: -0.106 local terms energy: -83.684025 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 9.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -251.972238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.972238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.692740 (E_RNA) where: Base-Base interactions energy: -175.187 where: short stacking energy: -67.706 Base-Backbone interact. energy: -0.007 local terms energy: -86.498616 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 9.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -245.009787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.009787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.962581 (E_RNA) where: Base-Base interactions energy: -171.325 where: short stacking energy: -76.538 Base-Backbone interact. energy: -0.076 local terms energy: -82.561715 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 8.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -243.668627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.668627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.523710 (E_RNA) where: Base-Base interactions energy: -171.809 where: short stacking energy: -73.599 Base-Backbone interact. energy: -0.199 local terms energy: -82.516461 where: bonds (distance) C4'-P energy: -7.434 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 10.855 (S_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: 162 Temperature: 1.250000 Total energy: -248.140249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.140249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.705602 (E_RNA) where: Base-Base interactions energy: -180.640 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.093 local terms energy: -76.973210 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -9.509 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -233.866891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.866891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.050502 (E_RNA) where: Base-Base interactions energy: -175.681 where: short stacking energy: -78.199 Base-Backbone interact. energy: -0.033 local terms energy: -67.336334 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -198.319793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.319793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.822234 (E_RNA) where: Base-Base interactions energy: -147.618 where: short stacking energy: -65.319 Base-Backbone interact. energy: -0.215 local terms energy: -61.988344 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: 11.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -284.073571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.073571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.790059 (E_RNA) where: Base-Base interactions energy: -210.685 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.083 local terms energy: -82.022479 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -260.280242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.280242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.866631 (E_RNA) where: Base-Base interactions energy: -190.553 where: short stacking energy: -80.117 Base-Backbone interact. energy: 0.125 local terms energy: -79.439508 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -263.637061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.637061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.202256 (E_RNA) where: Base-Base interactions energy: -180.579 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.088 local terms energy: -92.535037 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -263.437698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.437698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.485925 (E_RNA) where: Base-Base interactions energy: -201.537 where: short stacking energy: -85.175 Base-Backbone interact. energy: -0.005 local terms energy: -70.944180 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -10.369 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 9.048 (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: 163 Temperature: 1.100000 Total energy: -247.122126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.122126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.149280 (E_RNA) where: Base-Base interactions energy: -179.947 where: short stacking energy: -75.810 Base-Backbone interact. energy: -0.073 local terms energy: -76.128998 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 9.027 (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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -254.796799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.796799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.131137 (E_RNA) where: Base-Base interactions energy: -179.294 where: short stacking energy: -79.073 Base-Backbone interact. energy: -0.053 local terms energy: -85.784143 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 10.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -240.425863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.425863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.314033 (E_RNA) where: Base-Base interactions energy: -165.206 where: short stacking energy: -71.162 Base-Backbone interact. energy: -0.306 local terms energy: -84.802275 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -242.624662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.624662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.807711 (E_RNA) where: Base-Base interactions energy: -188.627 where: short stacking energy: -81.780 Base-Backbone interact. energy: -0.106 local terms energy: -63.074688 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -8.596 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -1.698 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 9.183 (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: 163 Temperature: 1.300000 Total energy: -242.462283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.462283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.412223 (E_RNA) where: Base-Base interactions energy: -169.714 where: short stacking energy: -73.276 Base-Backbone interact. energy: -0.023 local terms energy: -82.675631 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 9.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -237.598112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.598112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.333525 (E_RNA) where: Base-Base interactions energy: -161.792 where: short stacking energy: -69.491 Base-Backbone interact. energy: -0.065 local terms energy: -86.476123 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 10.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -288.786302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.786302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.181703 (E_RNA) where: Base-Base interactions energy: -209.378 where: short stacking energy: -90.729 Base-Backbone interact. energy: -0.607 local terms energy: -88.196533 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -259.678138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.678138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.831448 (E_RNA) where: Base-Base interactions energy: -179.412 where: short stacking energy: -79.255 Base-Backbone interact. energy: -0.002 local terms energy: -89.417337 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -259.205803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.205803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.465713 (E_RNA) where: Base-Base interactions energy: -182.025 where: short stacking energy: -82.674 Base-Backbone interact. energy: -0.004 local terms energy: -87.436894 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 10.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -259.213114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.213114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.619788 (E_RNA) where: Base-Base interactions energy: -180.493 where: short stacking energy: -77.598 Base-Backbone interact. energy: -0.042 local terms energy: -89.083985 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 10.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -246.327223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.327223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.208013 (E_RNA) where: Base-Base interactions energy: -176.680 where: short stacking energy: -77.812 Base-Backbone interact. energy: -0.046 local terms energy: -81.482454 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 11.881 (S_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: 164 Temperature: 1.150000 Total energy: -242.495492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.495492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.654126 (E_RNA) where: Base-Base interactions energy: -174.018 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.005 local terms energy: -77.631218 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 9.159 (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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -241.189040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.189040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.429288 (E_RNA) where: Base-Base interactions energy: -174.871 where: short stacking energy: -79.343 Base-Backbone interact. energy: -0.015 local terms energy: -75.543339 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -248.123694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.123694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.841649 (E_RNA) where: Base-Base interactions energy: -175.381 where: short stacking energy: -75.812 Base-Backbone interact. energy: -0.000 local terms energy: -81.460462 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -229.846407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.846407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.001941 (E_RNA) where: Base-Base interactions energy: -170.602 where: short stacking energy: -70.062 Base-Backbone interact. energy: -0.038 local terms energy: -68.361775 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 9.156 (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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -234.819225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.819225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.553636 (E_RNA) where: Base-Base interactions energy: -165.579 where: short stacking energy: -64.759 Base-Backbone interact. energy: -0.523 local terms energy: -78.451598 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -283.265267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.265267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.148530 (E_RNA) where: Base-Base interactions energy: -203.835 where: short stacking energy: -81.991 Base-Backbone interact. energy: 0.794 local terms energy: -89.106915 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -3.412 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -273.819042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.819042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.946310 (E_RNA) where: Base-Base interactions energy: -202.424 where: short stacking energy: -86.913 Base-Backbone interact. energy: -0.169 local terms energy: -79.353203 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -248.278998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.278998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.382762 (E_RNA) where: Base-Base interactions energy: -175.277 where: short stacking energy: -80.623 Base-Backbone interact. energy: -0.102 local terms energy: -83.004589 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 10.104 (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: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -266.689911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.689911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.070270 (E_RNA) where: Base-Base interactions energy: -194.483 where: short stacking energy: -82.633 Base-Backbone interact. energy: -0.585 local terms energy: -81.001683 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -264.283342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.283342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.882032 (E_RNA) where: Base-Base interactions energy: -191.591 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.001 local terms energy: -82.290745 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 9.599 (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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -239.692775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.692775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.314867 (E_RNA) where: Base-Base interactions energy: -167.898 where: short stacking energy: -82.858 Base-Backbone interact. energy: -0.008 local terms energy: -82.409002 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -11.166 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 10.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -240.544556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.544556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.634964 (E_RNA) where: Base-Base interactions energy: -177.441 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.026 local terms energy: -72.168518 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -233.364563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.364563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.908845 (E_RNA) where: Base-Base interactions energy: -165.004 where: short stacking energy: -67.580 Base-Backbone interact. energy: -0.028 local terms energy: -78.876775 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 10.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -231.635100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.635100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.666589 (E_RNA) where: Base-Base interactions energy: -164.109 where: short stacking energy: -71.916 Base-Backbone interact. energy: -0.002 local terms energy: -76.555602 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 9.031 (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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -213.438060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.438060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.155079 (E_RNA) where: Base-Base interactions energy: -154.128 where: short stacking energy: -64.448 Base-Backbone interact. energy: -0.017 local terms energy: -68.010966 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -281.500837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.500837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.576118 (E_RNA) where: Base-Base interactions energy: -197.295 where: short stacking energy: -78.328 Base-Backbone interact. energy: -0.003 local terms energy: -92.278500 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 8.075 (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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -263.217224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.217224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.925573 (E_RNA) where: Base-Base interactions energy: -196.662 where: short stacking energy: -85.493 Base-Backbone interact. energy: -0.021 local terms energy: -76.242381 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -262.466776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.466776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.899350 (E_RNA) where: Base-Base interactions energy: -182.363 where: short stacking energy: -79.158 Base-Backbone interact. energy: -0.083 local terms energy: -91.452666 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 11.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -257.629569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.629569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.691378 (E_RNA) where: Base-Base interactions energy: -177.781 where: short stacking energy: -75.018 Base-Backbone interact. energy: -0.089 local terms energy: -89.821129 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -253.136366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.136366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.187214 (E_RNA) where: Base-Base interactions energy: -174.004 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.001 local terms energy: -88.182071 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 9.051 (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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -254.897858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.897858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.348636 (E_RNA) where: Base-Base interactions energy: -181.313 where: short stacking energy: -78.120 Base-Backbone interact. energy: -0.000 local terms energy: -82.035146 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -243.894599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.894599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.751322 (E_RNA) where: Base-Base interactions energy: -172.640 where: short stacking energy: -70.151 Base-Backbone interact. energy: -0.009 local terms energy: -81.102540 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 9.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -233.517472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.517472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.899378 (E_RNA) where: Base-Base interactions energy: -167.065 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.007 local terms energy: -77.827048 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -215.512636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.512636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.128304 (E_RNA) where: Base-Base interactions energy: -163.591 where: short stacking energy: -76.231 Base-Backbone interact. energy: -0.154 local terms energy: -62.383220 where: bonds (distance) C4'-P energy: -5.458 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -223.973027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.973027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.151483 (E_RNA) where: Base-Base interactions energy: -155.650 where: short stacking energy: -70.797 Base-Backbone interact. energy: 0.426 local terms energy: -78.927765 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 10.178 (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: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -284.682652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.682652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.110752 (E_RNA) where: Base-Base interactions energy: -207.215 where: short stacking energy: -86.512 Base-Backbone interact. energy: -0.019 local terms energy: -87.876944 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 10.428 (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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -271.145612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.145612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.485372 (E_RNA) where: Base-Base interactions energy: -198.219 where: short stacking energy: -82.523 Base-Backbone interact. energy: -0.202 local terms energy: -83.064078 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 10.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -264.659923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.659923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.246780 (E_RNA) where: Base-Base interactions energy: -187.976 where: short stacking energy: -80.531 Base-Backbone interact. energy: -0.008 local terms energy: -85.262181 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -273.163632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.163632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.061352 (E_RNA) where: Base-Base interactions energy: -202.924 where: short stacking energy: -86.488 Base-Backbone interact. energy: -0.209 local terms energy: -79.928172 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -246.617741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.617741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.931084 (E_RNA) where: Base-Base interactions energy: -173.259 where: short stacking energy: -80.193 Base-Backbone interact. energy: -0.171 local terms energy: -82.500579 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -241.637565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.637565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.771710 (E_RNA) where: Base-Base interactions energy: -166.982 where: short stacking energy: -68.790 Base-Backbone interact. energy: -0.003 local terms energy: -83.787076 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -233.198677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.198677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.595431 (E_RNA) where: Base-Base interactions energy: -176.645 where: short stacking energy: -72.790 Base-Backbone interact. energy: 2.517 local terms energy: -71.467807 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 12.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -236.423177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.423177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.437365 (E_RNA) where: Base-Base interactions energy: -171.917 where: short stacking energy: -75.705 Base-Backbone interact. energy: -0.010 local terms energy: -73.510523 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -217.089178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.089178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.156629 (E_RNA) where: Base-Base interactions energy: -161.617 where: short stacking energy: -70.533 Base-Backbone interact. energy: 0.423 local terms energy: -65.962641 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -207.952554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.952554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.068783 (E_RNA) where: Base-Base interactions energy: -144.159 where: short stacking energy: -70.024 Base-Backbone interact. energy: -0.027 local terms energy: -73.883085 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 10.116 (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: 168 Temperature: 0.900000 Total energy: -291.311161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.311161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.109010 (E_RNA) where: Base-Base interactions energy: -212.232 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.007 local terms energy: -89.870147 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 10.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -279.454142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.454142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.256546 (E_RNA) where: Base-Base interactions energy: -204.740 where: short stacking energy: -84.409 Base-Backbone interact. energy: 0.121 local terms energy: -84.637952 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 9.802 (S_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: 168 Temperature: 1.000000 Total energy: -268.679603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.679603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.948003 (E_RNA) where: Base-Base interactions energy: -194.724 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.002 local terms energy: -83.222288 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -261.494813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.494813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.615110 (E_RNA) where: Base-Base interactions energy: -185.506 where: short stacking energy: -79.602 Base-Backbone interact. energy: -0.156 local terms energy: -84.952725 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -258.142573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.142573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.203271 (E_RNA) where: Base-Base interactions energy: -195.564 where: short stacking energy: -81.993 Base-Backbone interact. energy: -0.020 local terms energy: -71.619108 where: bonds (distance) C4'-P energy: -10.030 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 9.061 (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: 168 Temperature: 1.150000 Total energy: -241.238448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.238448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.155061 (E_RNA) where: Base-Base interactions energy: -170.762 where: short stacking energy: -72.927 Base-Backbone interact. energy: -0.001 local terms energy: -80.392129 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 9.917 (S_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: 168 Temperature: 1.200000 Total energy: -250.267057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.267057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.437854 (E_RNA) where: Base-Base interactions energy: -191.889 where: short stacking energy: -83.444 Base-Backbone interact. energy: -0.000 local terms energy: -67.548925 where: bonds (distance) C4'-P energy: -7.086 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -226.341139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.341139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.609209 (E_RNA) where: Base-Base interactions energy: -160.996 where: short stacking energy: -70.958 Base-Backbone interact. energy: -0.001 local terms energy: -77.612474 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -219.215581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.215581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.147483 (E_RNA) where: Base-Base interactions energy: -157.606 where: short stacking energy: -70.017 Base-Backbone interact. energy: -1.256 local terms energy: -71.285543 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 10.932 (S_DIST_RNA) chem. 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: -209.182490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.182490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.245417 (E_RNA) where: Base-Base interactions energy: -151.807 where: short stacking energy: -66.111 Base-Backbone interact. energy: -0.697 local terms energy: -66.740937 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 10.063 (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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -285.557361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.557361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.681071 (E_RNA) where: Base-Base interactions energy: -203.864 where: short stacking energy: -83.900 Base-Backbone interact. energy: -0.148 local terms energy: -91.668757 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 10.124 (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: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -275.041198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.041198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.232598 (E_RNA) where: Base-Base interactions energy: -201.867 where: short stacking energy: -81.059 Base-Backbone interact. energy: 0.931 local terms energy: -83.297100 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 9.191 (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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -265.596545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.596545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.122314 (E_RNA) where: Base-Base interactions energy: -185.303 where: short stacking energy: -82.432 Base-Backbone interact. energy: -0.022 local terms energy: -89.797032 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -277.056078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.056078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.225268 (E_RNA) where: Base-Base interactions energy: -199.112 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.011 local terms energy: -87.102227 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 9.169 (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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -254.442376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.442376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.252205 (E_RNA) where: Base-Base interactions energy: -181.660 where: short stacking energy: -75.157 Base-Backbone interact. energy: -0.022 local terms energy: -82.570283 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -242.705623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.705623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.056392 (E_RNA) where: Base-Base interactions energy: -172.629 where: short stacking energy: -67.573 Base-Backbone interact. energy: -0.003 local terms energy: -79.424814 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -243.960710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.960710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.181007 (E_RNA) where: Base-Base interactions energy: -163.243 where: short stacking energy: -75.104 Base-Backbone interact. energy: -0.261 local terms energy: -89.676821 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -232.500992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.500992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.824395 (E_RNA) where: Base-Base interactions energy: -167.364 where: short stacking energy: -67.995 Base-Backbone interact. energy: -0.004 local terms energy: -74.456559 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 9.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -241.186342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.186342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.924876 (E_RNA) where: Base-Base interactions energy: -169.924 where: short stacking energy: -79.374 Base-Backbone interact. energy: -0.001 local terms energy: -81.999393 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. 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: -210.790532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.790532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.864249 (E_RNA) where: Base-Base interactions energy: -145.350 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.195 local terms energy: -76.319160 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 11.074 (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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -282.449259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.449259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.656257 (E_RNA) where: Base-Base interactions energy: -207.350 where: short stacking energy: -86.218 Base-Backbone interact. energy: -0.009 local terms energy: -84.297288 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -277.653569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.653569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.060785 (E_RNA) where: Base-Base interactions energy: -204.613 where: short stacking energy: -87.437 Base-Backbone interact. energy: -0.105 local terms energy: -81.343183 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 8.407 (S_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: 170 Temperature: 1.000000 Total energy: -272.505408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.505408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.091477 (E_RNA) where: Base-Base interactions energy: -191.164 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.003 local terms energy: -90.924171 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -264.698368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.698368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.671482 (E_RNA) where: Base-Base interactions energy: -186.878 where: short stacking energy: -79.715 Base-Backbone interact. energy: -0.090 local terms energy: -87.703797 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 9.973 (S_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: 170 Temperature: 1.100000 Total energy: -249.564481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.564481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.272508 (E_RNA) where: Base-Base interactions energy: -175.070 where: short stacking energy: -78.463 Base-Backbone interact. energy: -0.023 local terms energy: -83.179162 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -248.348567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.348567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.392045 (E_RNA) where: Base-Base interactions energy: -166.999 where: short stacking energy: -81.122 Base-Backbone interact. energy: -0.001 local terms energy: -92.391324 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 11.043 (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: 170 Temperature: 1.200000 Total energy: -245.710095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.710095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.634341 (E_RNA) where: Base-Base interactions energy: -174.892 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.000 local terms energy: -79.741774 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 8.924 (S_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: 170 Temperature: 1.250000 Total energy: -234.421995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.421995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.735923 (E_RNA) where: Base-Base interactions energy: -165.565 where: short stacking energy: -66.491 Base-Backbone interact. energy: 0.439 local terms energy: -80.609521 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 11.314 (S_DIST_RNA) chem. 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: -225.532446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.532446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.433966 (E_RNA) where: Base-Base interactions energy: -162.994 where: short stacking energy: -68.374 Base-Backbone interact. energy: -0.106 local terms energy: -70.333522 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -212.083969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.083969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.820101 (E_RNA) where: Base-Base interactions energy: -150.293 where: short stacking energy: -56.827 Base-Backbone interact. energy: 0.397 local terms energy: -73.924111 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 11.736 (S_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: 171 Temperature: 0.900000 Total energy: -279.922382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.922382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.020378 (E_RNA) where: Base-Base interactions energy: -204.095 where: short stacking energy: -80.178 Base-Backbone interact. energy: -0.006 local terms energy: -83.919794 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -262.185328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.185328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.749455 (E_RNA) where: Base-Base interactions energy: -195.489 where: short stacking energy: -82.758 Base-Backbone interact. energy: -0.220 local terms energy: -75.041257 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 8.564 (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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -263.107722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.107722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.446426 (E_RNA) where: Base-Base interactions energy: -195.020 where: short stacking energy: -79.759 Base-Backbone interact. energy: -0.045 local terms energy: -77.381587 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -257.757744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.757744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.558151 (E_RNA) where: Base-Base interactions energy: -197.222 where: short stacking energy: -83.880 Base-Backbone interact. energy: -0.184 local terms energy: -69.151820 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -9.005 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -245.268443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.268443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.223951 (E_RNA) where: Base-Base interactions energy: -168.691 where: short stacking energy: -68.445 Base-Backbone interact. energy: -0.055 local terms energy: -85.478667 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 8.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -249.672671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.672671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.144590 (E_RNA) where: Base-Base interactions energy: -169.301 where: short stacking energy: -65.563 Base-Backbone interact. energy: -0.142 local terms energy: -88.701754 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -246.945516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.945516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.407929 (E_RNA) where: Base-Base interactions energy: -177.905 where: short stacking energy: -65.193 Base-Backbone interact. energy: -0.170 local terms energy: -78.332676 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 9.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -253.164123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.164123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.577085 (E_RNA) where: Base-Base interactions energy: -175.200 where: short stacking energy: -79.226 Base-Backbone interact. energy: -0.239 local terms energy: -88.138176 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 10.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -232.877074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.877074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.417968 (E_RNA) where: Base-Base interactions energy: -165.871 where: short stacking energy: -71.351 Base-Backbone interact. energy: -0.220 local terms energy: -77.326993 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -9.174 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 10.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -226.212441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.212441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.453024 (E_RNA) where: Base-Base interactions energy: -160.242 where: short stacking energy: -62.800 Base-Backbone interact. energy: -0.297 local terms energy: -76.914044 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 11.241 (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: 172 Temperature: 0.900000 Total energy: -270.994629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.994629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.635120 (E_RNA) where: Base-Base interactions energy: -194.922 where: short stacking energy: -88.060 Base-Backbone interact. energy: -0.022 local terms energy: -85.691044 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 9.640 (S_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: 172 Temperature: 0.950000 Total energy: -265.153297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.153297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.319460 (E_RNA) where: Base-Base interactions energy: -190.058 where: short stacking energy: -80.979 Base-Backbone interact. energy: -0.001 local terms energy: -84.260059 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -265.802617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.802617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.062683 (E_RNA) where: Base-Base interactions energy: -195.446 where: short stacking energy: -82.391 Base-Backbone interact. energy: -0.132 local terms energy: -79.485356 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 9.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -254.202210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.202210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.156036 (E_RNA) where: Base-Base interactions energy: -180.337 where: short stacking energy: -77.399 Base-Backbone interact. energy: -0.005 local terms energy: -83.813870 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -253.785645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.785645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.623519 (E_RNA) where: Base-Base interactions energy: -175.722 where: short stacking energy: -75.472 Base-Backbone interact. energy: -0.459 local terms energy: -88.442269 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 10.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -250.672542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.672542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.474179 (E_RNA) where: Base-Base interactions energy: -183.317 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.001 local terms energy: -77.155316 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -9.960 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 9.802 (S_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: 172 Temperature: 1.200000 Total energy: -254.954742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.954742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.295965 (E_RNA) where: Base-Base interactions energy: -181.910 where: short stacking energy: -83.549 Base-Backbone interact. energy: -0.006 local terms energy: -82.379194 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -226.275584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.275584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.107923 (E_RNA) where: Base-Base interactions energy: -158.918 where: short stacking energy: -65.521 Base-Backbone interact. energy: -0.017 local terms energy: -76.172924 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 8.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -203.382568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.382568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.788107 (E_RNA) where: Base-Base interactions energy: -149.509 where: short stacking energy: -58.131 Base-Backbone interact. energy: -0.292 local terms energy: -64.986936 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 11.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -215.227537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.227537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.325905 (E_RNA) where: Base-Base interactions energy: -156.555 where: short stacking energy: -54.889 Base-Backbone interact. energy: 0.149 local terms energy: -69.919265 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 11.098 (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: 173 Temperature: 0.900000 Total energy: -264.739837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.739837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.051728 (E_RNA) where: Base-Base interactions energy: -199.952 where: short stacking energy: -85.184 Base-Backbone interact. energy: -0.020 local terms energy: -74.080361 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -275.391247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.391247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.046464 (E_RNA) where: Base-Base interactions energy: -200.273 where: short stacking energy: -84.580 Base-Backbone interact. energy: -0.001 local terms energy: -84.771981 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 9.655 (S_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: 173 Temperature: 1.000000 Total energy: -260.517670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.517670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.341355 (E_RNA) where: Base-Base interactions energy: -180.761 where: short stacking energy: -76.665 Base-Backbone interact. energy: -0.284 local terms energy: -89.296744 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -256.820292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.820292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.781406 (E_RNA) where: Base-Base interactions energy: -175.817 where: short stacking energy: -74.024 Base-Backbone interact. energy: 0.410 local terms energy: -91.374193 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 9.961 (S_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: 173 Temperature: 1.100000 Total energy: -255.891369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.891369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.112296 (E_RNA) where: Base-Base interactions energy: -186.932 where: short stacking energy: -81.298 Base-Backbone interact. energy: -0.002 local terms energy: -79.178484 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -9.490 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 10.221 (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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -253.535124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.535124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.263691 (E_RNA) where: Base-Base interactions energy: -194.589 where: short stacking energy: -77.570 Base-Backbone interact. energy: -0.044 local terms energy: -67.630394 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -2.169 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -256.406987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.406987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.903990 (E_RNA) where: Base-Base interactions energy: -183.155 where: short stacking energy: -78.304 Base-Backbone interact. energy: -0.163 local terms energy: -83.585539 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 10.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -226.281027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.281027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.916413 (E_RNA) where: Base-Base interactions energy: -162.367 where: short stacking energy: -68.327 Base-Backbone interact. energy: -0.098 local terms energy: -73.451384 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -225.940631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.940631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.421226 (E_RNA) where: Base-Base interactions energy: -153.198 where: short stacking energy: -64.453 Base-Backbone interact. energy: -0.094 local terms energy: -82.129533 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -222.344605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.344605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.664842 (E_RNA) where: Base-Base interactions energy: -151.312 where: short stacking energy: -55.680 Base-Backbone interact. energy: -0.395 local terms energy: -79.957256 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. 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: -266.858569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.858569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.414322 (E_RNA) where: Base-Base interactions energy: -187.742 where: short stacking energy: -81.970 Base-Backbone interact. energy: -0.049 local terms energy: -87.623823 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. 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: -267.771807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.771807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.765716 (E_RNA) where: Base-Base interactions energy: -190.754 where: short stacking energy: -84.642 Base-Backbone interact. energy: -0.049 local terms energy: -85.963255 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -261.230845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.230845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.431019 (E_RNA) where: Base-Base interactions energy: -188.313 where: short stacking energy: -78.396 Base-Backbone interact. energy: -0.265 local terms energy: -82.853657 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -254.279676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.279676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.763106 (E_RNA) where: Base-Base interactions energy: -186.600 where: short stacking energy: -78.791 Base-Backbone interact. energy: -0.010 local terms energy: -77.153932 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -9.138 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -254.362056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.362056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.724754 (E_RNA) where: Base-Base interactions energy: -186.194 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.001 local terms energy: -77.529235 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 9.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -262.162900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.162900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.908914 (E_RNA) where: Base-Base interactions energy: -188.500 where: short stacking energy: -75.585 Base-Backbone interact. energy: -0.051 local terms energy: -82.358195 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -222.993972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.993972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.845908 (E_RNA) where: Base-Base interactions energy: -156.528 where: short stacking energy: -68.621 Base-Backbone interact. energy: -0.282 local terms energy: -76.035589 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -237.335352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.335352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.046407 (E_RNA) where: Base-Base interactions energy: -172.860 where: short stacking energy: -74.938 Base-Backbone interact. energy: -0.020 local terms energy: -73.166340 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 8.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -223.049080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.049080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.878518 (E_RNA) where: Base-Base interactions energy: -157.171 where: short stacking energy: -67.553 Base-Backbone interact. energy: -0.170 local terms energy: -76.537264 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 10.829 (S_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: 174 Temperature: 1.350000 Total energy: -217.155552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.155552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.830534 (E_RNA) where: Base-Base interactions energy: -163.044 where: short stacking energy: -61.796 Base-Backbone interact. energy: -0.008 local terms energy: -64.778552 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -10.794 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -19.249 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -277.194256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.194256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.504039 (E_RNA) where: Base-Base interactions energy: -199.646 where: short stacking energy: -83.352 Base-Backbone interact. energy: -0.000 local terms energy: -86.857555 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 9.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -263.028920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.028920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.420019 (E_RNA) where: Base-Base interactions energy: -179.577 where: short stacking energy: -78.935 Base-Backbone interact. energy: -0.003 local terms energy: -92.839473 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 9.391 (S_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: -261.533150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.533150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.809315 (E_RNA) where: Base-Base interactions energy: -189.495 where: short stacking energy: -76.731 Base-Backbone interact. energy: -0.130 local terms energy: -82.184156 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 10.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -262.106374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.106374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.397555 (E_RNA) where: Base-Base interactions energy: -184.442 where: short stacking energy: -84.587 Base-Backbone interact. energy: -0.009 local terms energy: -85.946277 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 8.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -236.547209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.547209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.345478 (E_RNA) where: Base-Base interactions energy: -170.264 where: short stacking energy: -65.518 Base-Backbone interact. energy: -0.526 local terms energy: -74.555133 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -248.720253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.720253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.863067 (E_RNA) where: Base-Base interactions energy: -180.439 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.017 local terms energy: -77.406347 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -8.976 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 9.143 (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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -240.725091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.725091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.470926 (E_RNA) where: Base-Base interactions energy: -171.380 where: short stacking energy: -69.059 Base-Backbone interact. energy: -0.041 local terms energy: -77.050378 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -244.246693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.246693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.762901 (E_RNA) where: Base-Base interactions energy: -173.015 where: short stacking energy: -74.779 Base-Backbone interact. energy: -0.001 local terms energy: -79.747423 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 8.516 (S_DIST_RNA) chem. 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: -230.621493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.621493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.437474 (E_RNA) where: Base-Base interactions energy: -169.099 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.466 local terms energy: -70.872971 where: bonds (distance) C4'-P energy: -7.051 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 9.816 (S_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: 175 Temperature: 1.350000 Total energy: -207.781720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.781720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.366526 (E_RNA) where: Base-Base interactions energy: -152.093 where: short stacking energy: -62.994 Base-Backbone interact. energy: -0.014 local terms energy: -66.259130 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 10.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -286.009130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.009130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.345416 (E_RNA) where: Base-Base interactions energy: -204.855 where: short stacking energy: -86.697 Base-Backbone interact. energy: -0.048 local terms energy: -90.442703 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 9.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -276.141879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.141879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.381568 (E_RNA) where: Base-Base interactions energy: -200.595 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.001 local terms energy: -84.785205 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -262.805588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.805588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.952998 (E_RNA) where: Base-Base interactions energy: -180.033 where: short stacking energy: -73.976 Base-Backbone interact. energy: -0.385 local terms energy: -92.534217 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -269.478580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.478580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.460931 (E_RNA) where: Base-Base interactions energy: -189.088 where: short stacking energy: -80.892 Base-Backbone interact. energy: -0.001 local terms energy: -89.371352 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 8.982 (S_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: 176 Temperature: 1.100000 Total energy: -251.788397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.788397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.617375 (E_RNA) where: Base-Base interactions energy: -177.462 where: short stacking energy: -76.599 Base-Backbone interact. energy: -0.055 local terms energy: -84.099690 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -235.788574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.788574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.600941 (E_RNA) where: Base-Base interactions energy: -174.369 where: short stacking energy: -73.920 Base-Backbone interact. energy: -0.486 local terms energy: -70.746676 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -244.658002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.658002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.763279 (E_RNA) where: Base-Base interactions energy: -175.139 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.001 local terms energy: -78.623150 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 9.105 (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: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -218.407784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.407784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.503590 (E_RNA) where: Base-Base interactions energy: -152.586 where: short stacking energy: -65.315 Base-Backbone interact. energy: -1.026 local terms energy: -74.892158 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 10.096 (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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -230.978675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.978675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.469778 (E_RNA) where: Base-Base interactions energy: -165.778 where: short stacking energy: -68.656 Base-Backbone interact. energy: 0.167 local terms energy: -73.858669 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 8.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -222.731947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.731947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.699093 (E_RNA) where: Base-Base interactions energy: -159.381 where: short stacking energy: -71.091 Base-Backbone interact. energy: -0.007 local terms energy: -73.311082 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -9.491 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 9.967 (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: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -280.538746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.538746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.003021 (E_RNA) where: Base-Base interactions energy: -204.298 where: short stacking energy: -85.709 Base-Backbone interact. energy: -0.194 local terms energy: -85.510854 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -278.643106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.643106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.881973 (E_RNA) where: Base-Base interactions energy: -200.446 where: short stacking energy: -87.614 Base-Backbone interact. energy: -0.005 local terms energy: -87.430610 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -265.836919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.836919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.660168 (E_RNA) where: Base-Base interactions energy: -180.858 where: short stacking energy: -82.799 Base-Backbone interact. energy: -0.007 local terms energy: -94.794436 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -266.139051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.139051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.432312 (E_RNA) where: Base-Base interactions energy: -191.663 where: short stacking energy: -79.976 Base-Backbone interact. energy: -0.004 local terms energy: -84.765730 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 10.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -252.310969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.810436 (E_RNA) where: Base-Base interactions energy: -174.982 where: short stacking energy: -74.502 Base-Backbone interact. energy: -0.042 local terms energy: -86.785878 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -252.394351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.394351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.972737 (E_RNA) where: Base-Base interactions energy: -174.688 where: short stacking energy: -78.627 Base-Backbone interact. energy: -0.167 local terms energy: -88.117928 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 10.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -241.312736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.312736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.490893 (E_RNA) where: Base-Base interactions energy: -169.552 where: short stacking energy: -70.122 Base-Backbone interact. energy: -0.000 local terms energy: -79.938729 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -241.316495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.316495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.180494 (E_RNA) where: Base-Base interactions energy: -165.954 where: short stacking energy: -68.783 Base-Backbone interact. energy: -0.074 local terms energy: -84.153039 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -219.705831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.705831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.517969 (E_RNA) where: Base-Base interactions energy: -162.404 where: short stacking energy: -71.342 Base-Backbone interact. energy: -0.043 local terms energy: -68.071641 where: bonds (distance) C4'-P energy: -9.499 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -202.085280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.085280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.271063 (E_RNA) where: Base-Base interactions energy: -129.490 where: short stacking energy: -59.429 Base-Backbone interact. energy: 0.163 local terms energy: -83.944243 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 11.186 (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: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -265.608703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.608703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.661502 (E_RNA) where: Base-Base interactions energy: -191.347 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.432 local terms energy: -81.882276 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 8.053 (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: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -285.777075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.777075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.425226 (E_RNA) where: Base-Base interactions energy: -206.043 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.033 local terms energy: -89.348453 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 9.648 (S_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: 178 Temperature: 1.000000 Total energy: -282.062740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.062740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.172132 (E_RNA) where: Base-Base interactions energy: -203.266 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.009 local terms energy: -88.897628 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 10.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -260.452118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.452118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.604891 (E_RNA) where: Base-Base interactions energy: -179.703 where: short stacking energy: -79.063 Base-Backbone interact. energy: -0.279 local terms energy: -89.622121 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -251.139258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.139258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.653966 (E_RNA) where: Base-Base interactions energy: -181.279 where: short stacking energy: -77.223 Base-Backbone interact. energy: -0.101 local terms energy: -79.273953 where: bonds (distance) C4'-P energy: -9.537 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -255.031002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.031002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.418060 (E_RNA) where: Base-Base interactions energy: -180.424 where: short stacking energy: -74.862 Base-Backbone interact. energy: -0.000 local terms energy: -83.993850 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -242.390334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.390334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.356425 (E_RNA) where: Base-Base interactions energy: -168.757 where: short stacking energy: -77.527 Base-Backbone interact. energy: -0.102 local terms energy: -83.496826 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 9.966 (S_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: -220.195059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.195059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.385350 (E_RNA) where: Base-Base interactions energy: -166.940 where: short stacking energy: -72.304 Base-Backbone interact. energy: -0.004 local terms energy: -63.441880 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -9.579 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -1.706 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 10.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -217.078764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.078764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.573767 (E_RNA) where: Base-Base interactions energy: -154.563 where: short stacking energy: -74.031 Base-Backbone interact. energy: -0.024 local terms energy: -71.987302 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -209.964483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.964483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.880910 (E_RNA) where: Base-Base interactions energy: -157.969 where: short stacking energy: -71.304 Base-Backbone interact. energy: -0.017 local terms energy: -60.893978 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. 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: -264.646031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.646031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.179043 (E_RNA) where: Base-Base interactions energy: -188.903 where: short stacking energy: -88.843 Base-Backbone interact. energy: -0.002 local terms energy: -85.273784 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 9.533 (S_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: 179 Temperature: 0.950000 Total energy: -271.308166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.308166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.777398 (E_RNA) where: Base-Base interactions energy: -194.482 where: short stacking energy: -83.354 Base-Backbone interact. energy: 1.056 local terms energy: -86.350674 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -269.403558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.403558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.617595 (E_RNA) where: Base-Base interactions energy: -192.728 where: short stacking energy: -75.752 Base-Backbone interact. energy: -0.015 local terms energy: -86.874518 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 10.214 (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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -266.071482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.071482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.888523 (E_RNA) where: Base-Base interactions energy: -196.835 where: short stacking energy: -83.637 Base-Backbone interact. energy: -0.011 local terms energy: -78.042303 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -265.400583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.400583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.275216 (E_RNA) where: Base-Base interactions energy: -198.945 where: short stacking energy: -87.434 Base-Backbone interact. energy: -0.008 local terms energy: -76.321441 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -246.470422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.470422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.979686 (E_RNA) where: Base-Base interactions energy: -179.529 where: short stacking energy: -78.798 Base-Backbone interact. energy: -0.001 local terms energy: -76.450103 where: bonds (distance) C4'-P energy: -9.674 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 9.509 (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: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -253.838901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.838901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.989065 (E_RNA) where: Base-Base interactions energy: -190.138 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.158 local terms energy: -72.692752 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -241.685702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.685702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.209042 (E_RNA) where: Base-Base interactions energy: -175.700 where: short stacking energy: -76.864 Base-Backbone interact. energy: -0.005 local terms energy: -76.504663 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 10.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -207.423412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.423412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.517260 (E_RNA) where: Base-Base interactions energy: -141.039 where: short stacking energy: -60.439 Base-Backbone interact. energy: -0.686 local terms energy: -77.792312 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 12.094 (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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -212.395900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.395900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.685047 (E_RNA) where: Base-Base interactions energy: -156.686 where: short stacking energy: -65.303 Base-Backbone interact. energy: -0.450 local terms energy: -63.548323 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 8.289 (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: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -285.358089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.358089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.800761 (E_RNA) where: Base-Base interactions energy: -213.561 where: short stacking energy: -92.271 Base-Backbone interact. energy: -0.081 local terms energy: -82.158890 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 10.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -264.318404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.318404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.588539 (E_RNA) where: Base-Base interactions energy: -188.877 where: short stacking energy: -83.605 Base-Backbone interact. energy: -0.123 local terms energy: -85.588810 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 10.270 (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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -256.266124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.266124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.703223 (E_RNA) where: Base-Base interactions energy: -179.046 where: short stacking energy: -82.865 Base-Backbone interact. energy: -0.001 local terms energy: -88.656514 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 11.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -255.175267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.175267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.998375 (E_RNA) where: Base-Base interactions energy: -177.615 where: short stacking energy: -77.224 Base-Backbone interact. energy: -0.007 local terms energy: -86.376118 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -248.286198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.286198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.010537 (E_RNA) where: Base-Base interactions energy: -170.650 where: short stacking energy: -78.054 Base-Backbone interact. energy: -0.099 local terms energy: -86.260764 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -254.808174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.808174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.077381 (E_RNA) where: Base-Base interactions energy: -174.696 where: short stacking energy: -79.672 Base-Backbone interact. energy: -0.002 local terms energy: -89.379139 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 9.269 (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: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -237.461030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.461030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.386529 (E_RNA) where: Base-Base interactions energy: -162.341 where: short stacking energy: -68.364 Base-Backbone interact. energy: -0.510 local terms energy: -83.535178 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -227.303186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.303186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.540567 (E_RNA) where: Base-Base interactions energy: -164.757 where: short stacking energy: -75.552 Base-Backbone interact. energy: -0.006 local terms energy: -71.777902 where: bonds (distance) C4'-P energy: -8.874 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 9.237 (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: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -219.184900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.184900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.044299 (E_RNA) where: Base-Base interactions energy: -166.457 where: short stacking energy: -75.937 Base-Backbone interact. energy: -0.046 local terms energy: -64.540772 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -5.258 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 11.859 (S_DIST_RNA) chem. 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: -207.166741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.166741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.314555 (E_RNA) where: Base-Base interactions energy: -147.599 where: short stacking energy: -61.679 Base-Backbone interact. energy: -0.117 local terms energy: -69.598641 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -14.020 Dist. restrs. and SS energy: 10.148 (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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -279.820896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.820896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.690759 (E_RNA) where: Base-Base interactions energy: -205.008 where: short stacking energy: -83.671 Base-Backbone interact. energy: -0.001 local terms energy: -84.682106 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 9.870 (S_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: 181 Temperature: 0.950000 Total energy: -271.069601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.069601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.539358 (E_RNA) where: Base-Base interactions energy: -200.399 where: short stacking energy: -85.796 Base-Backbone interact. energy: -0.051 local terms energy: -80.089695 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 9.470 (S_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: 181 Temperature: 1.000000 Total energy: -269.710318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.710318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.811043 (E_RNA) where: Base-Base interactions energy: -195.766 where: short stacking energy: -84.799 Base-Backbone interact. energy: -0.016 local terms energy: -83.028986 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 9.101 (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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -269.698984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.698984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.357363 (E_RNA) where: Base-Base interactions energy: -195.677 where: short stacking energy: -78.119 Base-Backbone interact. energy: -0.136 local terms energy: -84.544248 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 10.658 (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: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -254.910385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.910385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.461444 (E_RNA) where: Base-Base interactions energy: -195.722 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.155 local terms energy: -68.584289 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -10.428 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 9.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -251.993224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.993224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.387800 (E_RNA) where: Base-Base interactions energy: -177.475 where: short stacking energy: -72.244 Base-Backbone interact. energy: -0.024 local terms energy: -83.888105 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -243.103561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.103561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.447628 (E_RNA) where: Base-Base interactions energy: -176.062 where: short stacking energy: -74.336 Base-Backbone interact. energy: -0.013 local terms energy: -76.372902 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -235.564652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.564652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.005746 (E_RNA) where: Base-Base interactions energy: -165.732 where: short stacking energy: -65.518 Base-Backbone interact. energy: -0.041 local terms energy: -78.232590 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -227.612318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.612318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.342685 (E_RNA) where: Base-Base interactions energy: -164.826 where: short stacking energy: -70.193 Base-Backbone interact. energy: -0.081 local terms energy: -72.436326 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 9.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -227.014501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.014501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.997542 (E_RNA) where: Base-Base interactions energy: -171.065 where: short stacking energy: -64.298 Base-Backbone interact. energy: -1.261 local terms energy: -64.671726 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -7.669 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -277.994485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.994485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.334510 (E_RNA) where: Base-Base interactions energy: -201.753 where: short stacking energy: -87.594 Base-Backbone interact. energy: -0.020 local terms energy: -85.561495 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -273.545217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.545217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.184954 (E_RNA) where: Base-Base interactions energy: -193.877 where: short stacking energy: -86.356 Base-Backbone interact. energy: 0.627 local terms energy: -89.935064 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 9.640 (S_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: 182 Temperature: 1.000000 Total energy: -256.927401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.927401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.746529 (E_RNA) where: Base-Base interactions energy: -195.067 where: short stacking energy: -85.202 Base-Backbone interact. energy: -0.001 local terms energy: -71.678614 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 9.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -257.674814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.674814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.025676 (E_RNA) where: Base-Base interactions energy: -184.205 where: short stacking energy: -81.765 Base-Backbone interact. energy: -0.245 local terms energy: -82.575896 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -250.261863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.261863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.635796 (E_RNA) where: Base-Base interactions energy: -181.394 where: short stacking energy: -63.359 Base-Backbone interact. energy: -0.411 local terms energy: -76.830541 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -249.906215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.906215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.741215 (E_RNA) where: Base-Base interactions energy: -185.351 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.210 local terms energy: -74.180098 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 9.835 (S_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: -247.330614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.330614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.856681 (E_RNA) where: Base-Base interactions energy: -179.795 where: short stacking energy: -76.416 Base-Backbone interact. energy: -0.018 local terms energy: -77.043575 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -245.808047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.808047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.322047 (E_RNA) where: Base-Base interactions energy: -170.197 where: short stacking energy: -65.452 Base-Backbone interact. energy: -0.078 local terms energy: -84.046923 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -240.339346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.339346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.004236 (E_RNA) where: Base-Base interactions energy: -167.236 where: short stacking energy: -71.531 Base-Backbone interact. energy: -0.000 local terms energy: -84.768055 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 11.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -240.328266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.328266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.737318 (E_RNA) where: Base-Base interactions energy: -176.531 where: short stacking energy: -71.522 Base-Backbone interact. energy: -0.118 local terms energy: -73.088340 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -284.704002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.704002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.478504 (E_RNA) where: Base-Base interactions energy: -206.105 where: short stacking energy: -84.404 Base-Backbone interact. energy: -0.012 local terms energy: -88.361926 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. 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: -260.514558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.514558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.100904 (E_RNA) where: Base-Base interactions energy: -174.716 where: short stacking energy: -72.580 Base-Backbone interact. energy: -0.036 local terms energy: -95.348250 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 9.586 (S_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: 183 Temperature: 1.000000 Total energy: -265.911497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.911497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.404448 (E_RNA) where: Base-Base interactions energy: -187.022 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.044 local terms energy: -89.338527 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 10.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -256.648968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.648968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.882442 (E_RNA) where: Base-Base interactions energy: -184.514 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.003 local terms energy: -81.365617 where: bonds (distance) C4'-P energy: -6.866 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -249.166086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.166086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.811596 (E_RNA) where: Base-Base interactions energy: -180.267 where: short stacking energy: -81.171 Base-Backbone interact. energy: -0.057 local terms energy: -78.487501 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -245.228827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.228827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.117727 (E_RNA) where: Base-Base interactions energy: -173.166 where: short stacking energy: -79.338 Base-Backbone interact. energy: -0.083 local terms energy: -81.869041 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 9.889 (S_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: -241.368888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.368888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.722845 (E_RNA) where: Base-Base interactions energy: -166.402 where: short stacking energy: -74.495 Base-Backbone interact. energy: -0.244 local terms energy: -84.076740 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -249.480849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.480849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.415231 (E_RNA) where: Base-Base interactions energy: -183.104 where: short stacking energy: -79.247 Base-Backbone interact. energy: -0.125 local terms energy: -75.185977 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -225.345421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.345421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.917503 (E_RNA) where: Base-Base interactions energy: -168.659 where: short stacking energy: -69.750 Base-Backbone interact. energy: 0.747 local terms energy: -66.005304 where: bonds (distance) C4'-P energy: -5.908 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -200.634137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.634137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.950194 (E_RNA) where: Base-Base interactions energy: -140.360 where: short stacking energy: -47.713 Base-Backbone interact. energy: -0.154 local terms energy: -69.436498 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -9.093 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 9.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -287.617804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.617804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.416013 (E_RNA) where: Base-Base interactions energy: -211.641 where: short stacking energy: -93.238 Base-Backbone interact. energy: -0.019 local terms energy: -85.756345 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. 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: -274.336515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.336515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.082256 (E_RNA) where: Base-Base interactions energy: -195.926 where: short stacking energy: -82.294 Base-Backbone interact. energy: -0.001 local terms energy: -87.155579 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -264.415573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.415573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.842553 (E_RNA) where: Base-Base interactions energy: -187.748 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.001 local terms energy: -87.093659 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 10.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -259.671692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.671692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.762506 (E_RNA) where: Base-Base interactions energy: -178.512 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.006 local terms energy: -90.245205 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 9.091 (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: 184 Temperature: 1.100000 Total energy: -260.794679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.794679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.685967 (E_RNA) where: Base-Base interactions energy: -184.921 where: short stacking energy: -82.820 Base-Backbone interact. energy: -0.001 local terms energy: -84.764732 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 8.891 (S_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: 184 Temperature: 1.150000 Total energy: -255.023445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.023445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.285027 (E_RNA) where: Base-Base interactions energy: -177.129 where: short stacking energy: -81.389 Base-Backbone interact. energy: -0.004 local terms energy: -87.151565 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -249.938808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.938808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.673981 (E_RNA) where: Base-Base interactions energy: -185.114 where: short stacking energy: -78.334 Base-Backbone interact. energy: -0.064 local terms energy: -73.496021 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -240.736409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.736409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.866043 (E_RNA) where: Base-Base interactions energy: -171.500 where: short stacking energy: -76.814 Base-Backbone interact. energy: -0.097 local terms energy: -78.269269 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -223.177687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.177687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.189103 (E_RNA) where: Base-Base interactions energy: -159.646 where: short stacking energy: -64.914 Base-Backbone interact. energy: -0.017 local terms energy: -72.526433 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -8.145 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 9.011 (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: 184 Temperature: 1.350000 Total energy: -218.854205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.854205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.575884 (E_RNA) where: Base-Base interactions energy: -152.264 where: short stacking energy: -67.685 Base-Backbone interact. energy: -0.012 local terms energy: -75.299980 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -286.119839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.119839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.247953 (E_RNA) where: Base-Base interactions energy: -203.807 where: short stacking energy: -86.272 Base-Backbone interact. energy: -0.002 local terms energy: -91.439219 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 9.128 (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: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -279.957051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.957051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.102512 (E_RNA) where: Base-Base interactions energy: -208.200 where: short stacking energy: -87.685 Base-Backbone interact. energy: -0.025 local terms energy: -81.877389 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -261.444817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.444817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.173203 (E_RNA) where: Base-Base interactions energy: -184.908 where: short stacking energy: -81.340 Base-Backbone interact. energy: 0.682 local terms energy: -85.947463 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 8.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -242.419219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.419219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.917875 (E_RNA) where: Base-Base interactions energy: -168.515 where: short stacking energy: -77.738 Base-Backbone interact. energy: -0.060 local terms energy: -84.342448 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -265.579989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.579989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.262891 (E_RNA) where: Base-Base interactions energy: -196.305 where: short stacking energy: -70.904 Base-Backbone interact. energy: -0.138 local terms energy: -78.819830 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -9.623 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 9.683 (S_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: -255.024575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.024575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.543942 (E_RNA) where: Base-Base interactions energy: -176.903 where: short stacking energy: -76.345 Base-Backbone interact. energy: -0.093 local terms energy: -88.547962 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 10.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -246.158586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.158586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.685590 (E_RNA) where: Base-Base interactions energy: -181.609 where: short stacking energy: -70.621 Base-Backbone interact. energy: -0.001 local terms energy: -74.075367 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 9.527 (S_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: -243.364562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.364562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.754142 (E_RNA) where: Base-Base interactions energy: -170.725 where: short stacking energy: -75.354 Base-Backbone interact. energy: 0.665 local terms energy: -81.694280 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -232.647716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.647716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.120804 (E_RNA) where: Base-Base interactions energy: -169.556 where: short stacking energy: -73.240 Base-Backbone interact. energy: -0.100 local terms energy: -73.464982 where: bonds (distance) C4'-P energy: -9.401 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 10.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -204.217522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.217522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.481140 (E_RNA) where: Base-Base interactions energy: -155.131 where: short stacking energy: -57.525 Base-Backbone interact. energy: -0.500 local terms energy: -56.850951 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -8.442 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -14.436 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -287.246159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.246159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.127973 (E_RNA) where: Base-Base interactions energy: -215.164 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.001 local terms energy: -80.963167 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 8.882 (S_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: 186 Temperature: 0.950000 Total energy: -284.503400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.503400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.366803 (E_RNA) where: Base-Base interactions energy: -207.634 where: short stacking energy: -86.878 Base-Backbone interact. energy: -0.008 local terms energy: -86.725394 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 9.863 (S_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: 186 Temperature: 1.000000 Total energy: -260.318815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.318815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.570068 (E_RNA) where: Base-Base interactions energy: -185.557 where: short stacking energy: -80.772 Base-Backbone interact. energy: -0.000 local terms energy: -84.012807 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 9.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -260.183052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.183052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.990847 (E_RNA) where: Base-Base interactions energy: -183.179 where: short stacking energy: -81.703 Base-Backbone interact. energy: -0.095 local terms energy: -86.716997 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -260.981910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.981910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.321423 (E_RNA) where: Base-Base interactions energy: -197.626 where: short stacking energy: -81.342 Base-Backbone interact. energy: -0.013 local terms energy: -72.682201 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -5.073 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 9.340 (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: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -251.705067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.705067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.077414 (E_RNA) where: Base-Base interactions energy: -178.238 where: short stacking energy: -78.732 Base-Backbone interact. energy: 1.363 local terms energy: -84.202482 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -235.768095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.768095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.258493 (E_RNA) where: Base-Base interactions energy: -164.434 where: short stacking energy: -63.587 Base-Backbone interact. energy: -0.203 local terms energy: -80.620953 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 9.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -248.609598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.609598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.639802 (E_RNA) where: Base-Base interactions energy: -169.428 where: short stacking energy: -77.524 Base-Backbone interact. energy: -0.018 local terms energy: -88.193635 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 9.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -225.152223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.152223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.999936 (E_RNA) where: Base-Base interactions energy: -175.672 where: short stacking energy: -71.286 Base-Backbone interact. energy: -0.001 local terms energy: -59.327150 where: bonds (distance) C4'-P energy: -8.668 bonds (distance) P-C4' energy: -9.223 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -223.566111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.566111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.965723 (E_RNA) where: Base-Base interactions energy: -158.067 where: short stacking energy: -65.982 Base-Backbone interact. energy: -0.164 local terms energy: -77.734568 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 12.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -284.701034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.701034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.376751 (E_RNA) where: Base-Base interactions energy: -207.906 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.004 local terms energy: -86.466348 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -3.685 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 9.676 (S_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: 187 Temperature: 0.950000 Total energy: -259.839104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.839104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.948611 (E_RNA) where: Base-Base interactions energy: -185.589 where: short stacking energy: -81.815 Base-Backbone interact. energy: -0.133 local terms energy: -82.226373 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -273.319228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.319228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.865327 (E_RNA) where: Base-Base interactions energy: -202.453 where: short stacking energy: -90.569 Base-Backbone interact. energy: -0.085 local terms energy: -79.327710 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -258.874733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.874733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.301226 (E_RNA) where: Base-Base interactions energy: -180.606 where: short stacking energy: -75.099 Base-Backbone interact. energy: -0.042 local terms energy: -87.653494 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -263.026071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.026071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.468908 (E_RNA) where: Base-Base interactions energy: -184.929 where: short stacking energy: -80.320 Base-Backbone interact. energy: 0.150 local terms energy: -87.689826 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 9.443 (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: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -245.276452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.276452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.074879 (E_RNA) where: Base-Base interactions energy: -171.020 where: short stacking energy: -69.724 Base-Backbone interact. energy: -0.002 local terms energy: -84.052931 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -247.113196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.113196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.452997 (E_RNA) where: Base-Base interactions energy: -177.392 where: short stacking energy: -76.389 Base-Backbone interact. energy: -0.006 local terms energy: -78.055054 where: bonds (distance) C4'-P energy: -8.677 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -245.140080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.140080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.580081 (E_RNA) where: Base-Base interactions energy: -168.479 where: short stacking energy: -75.252 Base-Backbone interact. energy: -0.007 local terms energy: -86.095060 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -242.489868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.489868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.416256 (E_RNA) where: Base-Base interactions energy: -176.474 where: short stacking energy: -70.765 Base-Backbone interact. energy: -0.087 local terms energy: -75.855580 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. 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: -210.958441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.958441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.669509 (E_RNA) where: Base-Base interactions energy: -156.322 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.309 local terms energy: -66.038734 where: bonds (distance) C4'-P energy: -8.603 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 11.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -282.538371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.538371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.418076 (E_RNA) where: Base-Base interactions energy: -208.042 where: short stacking energy: -83.930 Base-Backbone interact. energy: -0.059 local terms energy: -84.316868 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 9.880 (S_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: 188 Temperature: 0.950000 Total energy: -261.658210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.658210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.342448 (E_RNA) where: Base-Base interactions energy: -186.178 where: short stacking energy: -80.156 Base-Backbone interact. energy: -0.046 local terms energy: -84.118583 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -263.708990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.708990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.424935 (E_RNA) where: Base-Base interactions energy: -188.995 where: short stacking energy: -77.236 Base-Backbone interact. energy: -0.730 local terms energy: -83.699660 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -257.721913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.721913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.407407 (E_RNA) where: Base-Base interactions energy: -182.032 where: short stacking energy: -78.868 Base-Backbone interact. energy: -0.075 local terms energy: -84.301011 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -250.842932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.842932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.588634 (E_RNA) where: Base-Base interactions energy: -172.719 where: short stacking energy: -81.359 Base-Backbone interact. energy: -0.002 local terms energy: -86.867681 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -250.162002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.162002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.502452 (E_RNA) where: Base-Base interactions energy: -185.796 where: short stacking energy: -75.728 Base-Backbone interact. energy: 0.876 local terms energy: -74.581883 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -2.492 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -252.989714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.989714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.701169 (E_RNA) where: Base-Base interactions energy: -176.696 where: short stacking energy: -77.478 Base-Backbone interact. energy: -0.002 local terms energy: -86.004026 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -243.657247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.657247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.381427 (E_RNA) where: Base-Base interactions energy: -171.696 where: short stacking energy: -80.222 Base-Backbone interact. energy: -0.001 local terms energy: -80.684657 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -233.701805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.701805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.322566 (E_RNA) where: Base-Base interactions energy: -162.364 where: short stacking energy: -70.448 Base-Backbone interact. energy: -0.394 local terms energy: -79.565249 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -217.776805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.776805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.017427 (E_RNA) where: Base-Base interactions energy: -168.933 where: short stacking energy: -66.258 Base-Backbone interact. energy: 2.155 local terms energy: -63.239746 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -7.109 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 12.241 (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: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -288.247452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.247452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.883448 (E_RNA) where: Base-Base interactions energy: -208.344 where: short stacking energy: -85.192 Base-Backbone interact. energy: -0.021 local terms energy: -89.518474 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 9.636 (S_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: 189 Temperature: 0.950000 Total energy: -269.315391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.315391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.401395 (E_RNA) where: Base-Base interactions energy: -186.673 where: short stacking energy: -84.217 Base-Backbone interact. energy: 0.344 local terms energy: -92.071745 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 9.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -271.462830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.462830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.087054 (E_RNA) where: Base-Base interactions energy: -200.153 where: short stacking energy: -81.141 Base-Backbone interact. energy: -0.007 local terms energy: -80.927050 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 9.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -257.588543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.588543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.134968 (E_RNA) where: Base-Base interactions energy: -177.117 where: short stacking energy: -75.989 Base-Backbone interact. energy: -0.001 local terms energy: -90.017506 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 9.546 (S_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: 189 Temperature: 1.100000 Total energy: -267.688308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.688308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.439960 (E_RNA) where: Base-Base interactions energy: -197.682 where: short stacking energy: -81.075 Base-Backbone interact. energy: -0.339 local terms energy: -79.419169 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 9.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -248.006609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.006609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.635409 (E_RNA) where: Base-Base interactions energy: -176.813 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.285 local terms energy: -80.537267 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -249.480321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.480321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.679793 (E_RNA) where: Base-Base interactions energy: -182.858 where: short stacking energy: -78.527 Base-Backbone interact. energy: -0.009 local terms energy: -76.812847 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -254.285688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.285688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.340901 (E_RNA) where: Base-Base interactions energy: -191.667 where: short stacking energy: -82.956 Base-Backbone interact. energy: -0.002 local terms energy: -73.671622 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 11.055 (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: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -226.401125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.401125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.701646 (E_RNA) where: Base-Base interactions energy: -167.906 where: short stacking energy: -77.858 Base-Backbone interact. energy: -0.051 local terms energy: -69.744323 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -8.275 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 11.301 (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: 189 Temperature: 1.350000 Total energy: -211.518328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.518328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.730834 (E_RNA) where: Base-Base interactions energy: -153.165 where: short stacking energy: -61.498 Base-Backbone interact. energy: -0.280 local terms energy: -68.285298 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -8.788 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 10.213 (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: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -284.718667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.718667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.803722 (E_RNA) where: Base-Base interactions energy: -212.448 where: short stacking energy: -89.987 Base-Backbone interact. energy: 0.024 local terms energy: -82.379751 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -266.822246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.822246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.074353 (E_RNA) where: Base-Base interactions energy: -184.756 where: short stacking energy: -80.202 Base-Backbone interact. energy: -0.057 local terms energy: -91.261502 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -261.094082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.094082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.088804 (E_RNA) where: Base-Base interactions energy: -190.328 where: short stacking energy: -75.872 Base-Backbone interact. energy: -0.578 local terms energy: -79.182819 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -272.098152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.098152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.705201 (E_RNA) where: Base-Base interactions energy: -204.231 where: short stacking energy: -85.546 Base-Backbone interact. energy: -0.069 local terms energy: -79.405121 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 11.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -253.050953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.050953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.582679 (E_RNA) where: Base-Base interactions energy: -185.598 where: short stacking energy: -78.554 Base-Backbone interact. energy: -0.621 local terms energy: -77.363182 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -3.502 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 10.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -241.006674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.006674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.753494 (E_RNA) where: Base-Base interactions energy: -170.535 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.004 local terms energy: -80.214356 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 9.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -244.384188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.384188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.879761 (E_RNA) where: Base-Base interactions energy: -178.995 where: short stacking energy: -81.554 Base-Backbone interact. energy: -0.009 local terms energy: -73.875965 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -237.667253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.667253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.135137 (E_RNA) where: Base-Base interactions energy: -167.030 where: short stacking energy: -62.269 Base-Backbone interact. energy: -0.015 local terms energy: -80.090516 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 9.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -229.383927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.383927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.230352 (E_RNA) where: Base-Base interactions energy: -163.171 where: short stacking energy: -76.081 Base-Backbone interact. energy: -0.001 local terms energy: -74.058354 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -218.119891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.119891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.899576 (E_RNA) where: Base-Base interactions energy: -157.857 where: short stacking energy: -59.318 Base-Backbone interact. energy: -0.112 local terms energy: -68.931530 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -10.153 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -284.015434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.015434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.654364 (E_RNA) where: Base-Base interactions energy: -211.615 where: short stacking energy: -85.284 Base-Backbone interact. energy: -0.006 local terms energy: -82.033753 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 9.639 (S_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: 191 Temperature: 0.950000 Total energy: -269.623834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.623834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.280223 (E_RNA) where: Base-Base interactions energy: -192.410 where: short stacking energy: -80.446 Base-Backbone interact. energy: -0.004 local terms energy: -85.866782 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -266.448990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.448990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.572325 (E_RNA) where: Base-Base interactions energy: -185.811 where: short stacking energy: -80.643 Base-Backbone interact. energy: -0.008 local terms energy: -89.753518 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 9.123 (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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -258.241703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.241703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.287337 (E_RNA) where: Base-Base interactions energy: -186.024 where: short stacking energy: -79.478 Base-Backbone interact. energy: -0.040 local terms energy: -82.223493 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 10.046 (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: 191 Temperature: 1.100000 Total energy: -257.978089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.978089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.367659 (E_RNA) where: Base-Base interactions energy: -195.157 where: short stacking energy: -80.769 Base-Backbone interact. energy: -0.021 local terms energy: -73.189839 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -251.806012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.806012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.340751 (E_RNA) where: Base-Base interactions energy: -174.650 where: short stacking energy: -74.263 Base-Backbone interact. energy: -0.001 local terms energy: -86.690637 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -231.866064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.866064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.717143 (E_RNA) where: Base-Base interactions energy: -161.736 where: short stacking energy: -64.946 Base-Backbone interact. energy: -0.004 local terms energy: -79.977373 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -235.741516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.741516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.642950 (E_RNA) where: Base-Base interactions energy: -173.452 where: short stacking energy: -72.390 Base-Backbone interact. energy: -0.775 local terms energy: -69.416287 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -236.175118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.175118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.496789 (E_RNA) where: Base-Base interactions energy: -168.591 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.001 local terms energy: -76.905519 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -204.885535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.885535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.445578 (E_RNA) where: Base-Base interactions energy: -150.755 where: short stacking energy: -60.561 Base-Backbone interact. energy: -0.057 local terms energy: -65.633191 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 11.560 (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: 192 Temperature: 0.900000 Total energy: -286.733798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.733798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.771692 (E_RNA) where: Base-Base interactions energy: -207.386 where: short stacking energy: -82.370 Base-Backbone interact. energy: -0.007 local terms energy: -88.378871 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -261.847421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.847421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.730743 (E_RNA) where: Base-Base interactions energy: -185.395 where: short stacking energy: -78.926 Base-Backbone interact. energy: -0.063 local terms energy: -85.273610 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 8.883 (S_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: 192 Temperature: 1.000000 Total energy: -264.328091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.328091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.097368 (E_RNA) where: Base-Base interactions energy: -195.219 where: short stacking energy: -82.976 Base-Backbone interact. energy: -0.005 local terms energy: -78.874029 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. 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: -259.225220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.225220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.060841 (E_RNA) where: Base-Base interactions energy: -188.622 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.004 local terms energy: -80.434510 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -256.637487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.637487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.271123 (E_RNA) where: Base-Base interactions energy: -185.675 where: short stacking energy: -74.803 Base-Backbone interact. energy: -0.007 local terms energy: -79.589400 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -226.296960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.296960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.480890 (E_RNA) where: Base-Base interactions energy: -163.848 where: short stacking energy: -75.378 Base-Backbone interact. energy: -0.012 local terms energy: -70.621699 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 8.184 (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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -226.319027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.319027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.213667 (E_RNA) where: Base-Base interactions energy: -161.372 where: short stacking energy: -69.568 Base-Backbone interact. energy: -0.851 local terms energy: -75.990700 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 11.895 (S_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: 192 Temperature: 1.250000 Total energy: -229.651720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.651720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.477158 (E_RNA) where: Base-Base interactions energy: -157.901 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.081 local terms energy: -79.495118 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -221.171602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.171602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.864357 (E_RNA) where: Base-Base interactions energy: -158.581 where: short stacking energy: -65.014 Base-Backbone interact. energy: -1.499 local terms energy: -71.784705 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -225.192901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.192901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.866215 (E_RNA) where: Base-Base interactions energy: -166.570 where: short stacking energy: -77.068 Base-Backbone interact. energy: -0.102 local terms energy: -68.193611 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 9.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -280.724119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.724119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.196929 (E_RNA) where: Base-Base interactions energy: -198.496 where: short stacking energy: -81.421 Base-Backbone interact. energy: -0.040 local terms energy: -91.660538 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 9.473 (S_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: 193 Temperature: 0.950000 Total energy: -278.746993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.746993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.246430 (E_RNA) where: Base-Base interactions energy: -203.539 where: short stacking energy: -88.398 Base-Backbone interact. energy: -0.009 local terms energy: -84.698621 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -265.639383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.639383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.669874 (E_RNA) where: Base-Base interactions energy: -184.212 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.008 local terms energy: -91.449842 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 10.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -249.425402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.425402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.926501 (E_RNA) where: Base-Base interactions energy: -179.426 where: short stacking energy: -76.299 Base-Backbone interact. energy: -0.011 local terms energy: -78.489202 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -257.331753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.331753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.088583 (E_RNA) where: Base-Base interactions energy: -181.561 where: short stacking energy: -73.783 Base-Backbone interact. energy: 0.199 local terms energy: -85.726857 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 9.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -244.444026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.444026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.038082 (E_RNA) where: Base-Base interactions energy: -175.268 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.005 local terms energy: -78.765767 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 9.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -249.414510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.414510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.780100 (E_RNA) where: Base-Base interactions energy: -182.060 where: short stacking energy: -78.633 Base-Backbone interact. energy: -0.092 local terms energy: -76.627405 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -236.335412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.335412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.600595 (E_RNA) where: Base-Base interactions energy: -161.482 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.103 local terms energy: -86.015623 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 11.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -241.948867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.948867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.290311 (E_RNA) where: Base-Base interactions energy: -176.055 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.140 local terms energy: -75.094789 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -222.721005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.721005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.829664 (E_RNA) where: Base-Base interactions energy: -157.275 where: short stacking energy: -67.665 Base-Backbone interact. energy: -0.001 local terms energy: -76.553762 where: bonds (distance) C4'-P energy: -8.773 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 11.109 (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: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -269.942526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.942526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.626686 (E_RNA) where: Base-Base interactions energy: -196.176 where: short stacking energy: -79.652 Base-Backbone interact. energy: -0.025 local terms energy: -82.426302 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -274.796357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.796357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.361754 (E_RNA) where: Base-Base interactions energy: -195.390 where: short stacking energy: -76.650 Base-Backbone interact. energy: -0.048 local terms energy: -88.923875 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -264.560670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.560670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.700350 (E_RNA) where: Base-Base interactions energy: -184.900 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.001 local terms energy: -88.799053 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 9.140 (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: 194 Temperature: 1.050000 Total energy: -254.022447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.022447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.784950 (E_RNA) where: Base-Base interactions energy: -179.841 where: short stacking energy: -75.451 Base-Backbone interact. energy: -0.110 local terms energy: -82.833670 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -237.337572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.337572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.514973 (E_RNA) where: Base-Base interactions energy: -162.007 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.007 local terms energy: -83.500769 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -254.589260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.589260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.147657 (E_RNA) where: Base-Base interactions energy: -180.599 where: short stacking energy: -75.607 Base-Backbone interact. energy: -0.017 local terms energy: -83.531599 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -238.113413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.113413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.437631 (E_RNA) where: Base-Base interactions energy: -172.216 where: short stacking energy: -69.724 Base-Backbone interact. energy: -0.553 local terms energy: -75.668385 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 10.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -226.242678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.242678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.737566 (E_RNA) where: Base-Base interactions energy: -169.815 where: short stacking energy: -61.464 Base-Backbone interact. energy: -0.017 local terms energy: -65.905498 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -210.200512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.200512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.306677 (E_RNA) where: Base-Base interactions energy: -155.421 where: short stacking energy: -60.894 Base-Backbone interact. energy: 0.775 local terms energy: -65.660474 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 10.106 (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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -210.543470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.543470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.466973 (E_RNA) where: Base-Base interactions energy: -152.200 where: short stacking energy: -70.715 Base-Backbone interact. energy: -0.033 local terms energy: -68.233862 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 9.924 (S_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: 195 Temperature: 0.900000 Total energy: -270.533605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.533605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.072883 (E_RNA) where: Base-Base interactions energy: -187.398 where: short stacking energy: -80.754 Base-Backbone interact. energy: -0.109 local terms energy: -92.565975 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -272.131696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.131696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.633635 (E_RNA) where: Base-Base interactions energy: -193.682 where: short stacking energy: -81.648 Base-Backbone interact. energy: -0.167 local terms energy: -87.784114 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 9.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -274.632655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.632655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.734900 (E_RNA) where: Base-Base interactions energy: -202.139 where: short stacking energy: -86.044 Base-Backbone interact. energy: -0.013 local terms energy: -83.583449 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 11.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -262.932970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.932970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.617716 (E_RNA) where: Base-Base interactions energy: -192.722 where: short stacking energy: -79.783 Base-Backbone interact. energy: -0.564 local terms energy: -78.331407 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -252.841014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.841014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.100422 (E_RNA) where: Base-Base interactions energy: -180.848 where: short stacking energy: -76.686 Base-Backbone interact. energy: -0.144 local terms energy: -81.108208 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -250.404947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.404947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.850777 (E_RNA) where: Base-Base interactions energy: -180.505 where: short stacking energy: -79.914 Base-Backbone interact. energy: -0.513 local terms energy: -78.833395 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -240.181118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.181118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.790596 (E_RNA) where: Base-Base interactions energy: -172.478 where: short stacking energy: -78.236 Base-Backbone interact. energy: -0.008 local terms energy: -76.305154 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -236.845040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.845040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.091199 (E_RNA) where: Base-Base interactions energy: -164.501 where: short stacking energy: -73.562 Base-Backbone interact. energy: -0.002 local terms energy: -80.587633 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -231.018659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.018659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.699895 (E_RNA) where: Base-Base interactions energy: -168.592 where: short stacking energy: -72.768 Base-Backbone interact. energy: -0.062 local terms energy: -72.045373 where: bonds (distance) C4'-P energy: -8.551 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -228.758902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.758902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.280350 (E_RNA) where: Base-Base interactions energy: -165.754 where: short stacking energy: -73.013 Base-Backbone interact. energy: 0.240 local terms energy: -73.765987 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 10.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -266.542172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.542172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.775006 (E_RNA) where: Base-Base interactions energy: -185.271 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.033 local terms energy: -90.471677 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -265.109856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.109856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.540257 (E_RNA) where: Base-Base interactions energy: -185.600 where: short stacking energy: -80.431 Base-Backbone interact. energy: -0.331 local terms energy: -87.609433 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -273.102201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.102201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.395226 (E_RNA) where: Base-Base interactions energy: -197.911 where: short stacking energy: -83.359 Base-Backbone interact. energy: 0.032 local terms energy: -85.516275 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 10.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -259.784970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.784970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.981941 (E_RNA) where: Base-Base interactions energy: -181.499 where: short stacking energy: -77.938 Base-Backbone interact. energy: -0.001 local terms energy: -86.481961 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -254.590019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.590019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.726234 (E_RNA) where: Base-Base interactions energy: -182.236 where: short stacking energy: -82.725 Base-Backbone interact. energy: -0.007 local terms energy: -81.483223 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 9.136 (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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -250.014110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.014110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.047421 (E_RNA) where: Base-Base interactions energy: -172.276 where: short stacking energy: -72.124 Base-Backbone interact. energy: -0.005 local terms energy: -85.766331 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 8.033 (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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -233.988083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.988083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.811255 (E_RNA) where: Base-Base interactions energy: -164.798 where: short stacking energy: -72.540 Base-Backbone interact. energy: -0.214 local terms energy: -77.799534 where: bonds (distance) C4'-P energy: -7.887 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -227.534116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.534116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.226308 (E_RNA) where: Base-Base interactions energy: -160.241 where: short stacking energy: -72.586 Base-Backbone interact. energy: -0.002 local terms energy: -76.983586 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -233.127241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.127241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.058534 (E_RNA) where: Base-Base interactions energy: -165.623 where: short stacking energy: -73.335 Base-Backbone interact. energy: -0.002 local terms energy: -76.434124 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -9.592 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 8.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -223.416393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.416393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.043116 (E_RNA) where: Base-Base interactions energy: -153.849 where: short stacking energy: -70.070 Base-Backbone interact. energy: -0.175 local terms energy: -78.019565 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -281.875923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.875923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.155060 (E_RNA) where: Base-Base interactions energy: -204.504 where: short stacking energy: -89.859 Base-Backbone interact. energy: -0.009 local terms energy: -86.642543 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 9.279 (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: 197 Temperature: 0.950000 Total energy: -280.996285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.996285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.534727 (E_RNA) where: Base-Base interactions energy: -202.362 where: short stacking energy: -87.431 Base-Backbone interact. energy: -0.016 local terms energy: -88.156975 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 9.538 (S_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: 197 Temperature: 1.000000 Total energy: -261.702862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.702862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.866997 (E_RNA) where: Base-Base interactions energy: -191.288 where: short stacking energy: -79.714 Base-Backbone interact. energy: 0.268 local terms energy: -80.847048 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 10.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -256.107595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.107595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.496473 (E_RNA) where: Base-Base interactions energy: -178.297 where: short stacking energy: -76.259 Base-Backbone interact. energy: -0.072 local terms energy: -87.127071 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -248.981851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.981851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.234434 (E_RNA) where: Base-Base interactions energy: -175.293 where: short stacking energy: -72.452 Base-Backbone interact. energy: -0.189 local terms energy: -82.751778 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 9.253 (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: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -245.546757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.546757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.709539 (E_RNA) where: Base-Base interactions energy: -176.822 where: short stacking energy: -79.486 Base-Backbone interact. energy: -0.005 local terms energy: -77.882272 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -10.575 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 9.163 (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: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -246.232294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.232294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.811340 (E_RNA) where: Base-Base interactions energy: -170.296 where: short stacking energy: -78.399 Base-Backbone interact. energy: -0.002 local terms energy: -85.513682 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -244.821036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.821036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.878102 (E_RNA) where: Base-Base interactions energy: -168.759 where: short stacking energy: -73.504 Base-Backbone interact. energy: -0.030 local terms energy: -86.088567 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -222.514449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.514449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.949546 (E_RNA) where: Base-Base interactions energy: -173.433 where: short stacking energy: -65.022 Base-Backbone interact. energy: -0.530 local terms energy: -62.986998 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 14.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -210.355600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.355600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.366585 (E_RNA) where: Base-Base interactions energy: -146.199 where: short stacking energy: -47.756 Base-Backbone interact. energy: 0.391 local terms energy: -75.558609 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -287.103526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.103526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.777823 (E_RNA) where: Base-Base interactions energy: -212.539 where: short stacking energy: -86.841 Base-Backbone interact. energy: -0.644 local terms energy: -82.595257 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 8.674 (S_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: 198 Temperature: 0.950000 Total energy: -277.962419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.962419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.412787 (E_RNA) where: Base-Base interactions energy: -198.611 where: short stacking energy: -85.956 Base-Backbone interact. energy: -0.003 local terms energy: -88.799229 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -254.244713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.244713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.992323 (E_RNA) where: Base-Base interactions energy: -183.620 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.225 local terms energy: -80.147059 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 9.748 (S_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: -256.379256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.379256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.245175 (E_RNA) where: Base-Base interactions energy: -181.728 where: short stacking energy: -86.069 Base-Backbone interact. energy: -0.000 local terms energy: -82.516503 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -265.700955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.700955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.555200 (E_RNA) where: Base-Base interactions energy: -201.585 where: short stacking energy: -82.773 Base-Backbone interact. energy: -0.019 local terms energy: -75.951174 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 11.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -252.673728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.673728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.094486 (E_RNA) where: Base-Base interactions energy: -182.628 where: short stacking energy: -78.783 Base-Backbone interact. energy: -0.005 local terms energy: -78.462002 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -244.636595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.636595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.571650 (E_RNA) where: Base-Base interactions energy: -172.524 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.169 local terms energy: -80.878439 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -248.816937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.816937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.269096 (E_RNA) where: Base-Base interactions energy: -164.822 where: short stacking energy: -69.662 Base-Backbone interact. energy: -0.096 local terms energy: -93.351476 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -219.299657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.299657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.671076 (E_RNA) where: Base-Base interactions energy: -168.297 where: short stacking energy: -73.229 Base-Backbone interact. energy: -0.001 local terms energy: -59.373387 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -210.899017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.899017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.599573 (E_RNA) where: Base-Base interactions energy: -160.696 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.102 local terms energy: -58.801213 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -0.957 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -284.525599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.525599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.895869 (E_RNA) where: Base-Base interactions energy: -206.264 where: short stacking energy: -88.475 Base-Backbone interact. energy: -0.006 local terms energy: -87.625784 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -279.700671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.700671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.752091 (E_RNA) where: Base-Base interactions energy: -202.319 where: short stacking energy: -87.455 Base-Backbone interact. energy: -0.000 local terms energy: -86.432799 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 9.051 (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: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -267.668106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.668106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.016654 (E_RNA) where: Base-Base interactions energy: -190.591 where: short stacking energy: -79.407 Base-Backbone interact. energy: -0.010 local terms energy: -86.415843 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -259.243337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.243337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.727150 (E_RNA) where: Base-Base interactions energy: -184.505 where: short stacking energy: -74.491 Base-Backbone interact. energy: -0.104 local terms energy: -84.118103 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -254.093636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.093636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.329438 (E_RNA) where: Base-Base interactions energy: -178.059 where: short stacking energy: -71.537 Base-Backbone interact. energy: -0.082 local terms energy: -86.188435 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 10.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -253.045473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.045473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.882454 (E_RNA) where: Base-Base interactions energy: -168.174 where: short stacking energy: -73.928 Base-Backbone interact. energy: 0.672 local terms energy: -95.381171 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 9.837 (S_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: -238.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.106328 (E_RNA) where: Base-Base interactions energy: -168.418 where: short stacking energy: -73.152 Base-Backbone interact. energy: -0.001 local terms energy: -80.687810 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -248.200978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.200978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.912700 (E_RNA) where: Base-Base interactions energy: -176.851 where: short stacking energy: -78.439 Base-Backbone interact. energy: 0.314 local terms energy: -81.375952 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -225.181170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.181170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.494083 (E_RNA) where: Base-Base interactions energy: -168.733 where: short stacking energy: -63.153 Base-Backbone interact. energy: -0.108 local terms energy: -65.652587 where: bonds (distance) C4'-P energy: -8.162 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -203.378495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.378495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.467181 (E_RNA) where: Base-Base interactions energy: -144.758 where: short stacking energy: -59.137 Base-Backbone interact. energy: -0.366 local terms energy: -71.343002 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 13.089 (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: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -270.312631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.312631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.475813 (E_RNA) where: Base-Base interactions energy: -190.075 where: short stacking energy: -79.312 Base-Backbone interact. energy: -0.001 local terms energy: -90.400485 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -281.579627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.579627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.038327 (E_RNA) where: Base-Base interactions energy: -210.194 where: short stacking energy: -87.305 Base-Backbone interact. energy: -0.023 local terms energy: -80.821726 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -258.224336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.224336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.166698 (E_RNA) where: Base-Base interactions energy: -183.416 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.032 local terms energy: -83.718398 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -253.546915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.546915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.848975 (E_RNA) where: Base-Base interactions energy: -175.446 where: short stacking energy: -84.426 Base-Backbone interact. energy: -0.649 local terms energy: -87.754233 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 10.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -252.608690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.608690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.485308 (E_RNA) where: Base-Base interactions energy: -173.040 where: short stacking energy: -72.480 Base-Backbone interact. energy: -0.055 local terms energy: -88.390753 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. 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: -247.802780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.802780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.020761 (E_RNA) where: Base-Base interactions energy: -168.840 where: short stacking energy: -64.137 Base-Backbone interact. energy: -0.733 local terms energy: -88.447865 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -252.077754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.077754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.610650 (E_RNA) where: Base-Base interactions energy: -179.664 where: short stacking energy: -79.164 Base-Backbone interact. energy: -0.000 local terms energy: -81.945839 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -227.466299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.466299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.333043 (E_RNA) where: Base-Base interactions energy: -155.028 where: short stacking energy: -72.682 Base-Backbone interact. energy: -0.006 local terms energy: -80.298471 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -228.082046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.082046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.966656 (E_RNA) where: Base-Base interactions energy: -163.490 where: short stacking energy: -63.062 Base-Backbone interact. energy: -0.055 local terms energy: -73.421055 where: bonds (distance) C4'-P energy: -10.180 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -211.476065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.476065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.451156 (E_RNA) where: Base-Base interactions energy: -153.673 where: short stacking energy: -70.543 Base-Backbone interact. energy: -0.056 local terms energy: -70.721819 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 12.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -266.894983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.894983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.276794 (E_RNA) where: Base-Base interactions energy: -186.434 where: short stacking energy: -77.917 Base-Backbone interact. energy: -0.000 local terms energy: -89.842427 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 9.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -265.350303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.350303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.124708 (E_RNA) where: Base-Base interactions energy: -185.832 where: short stacking energy: -82.475 Base-Backbone interact. energy: -0.001 local terms energy: -89.292107 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 9.774 (S_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: 201 Temperature: 1.000000 Total energy: -258.884111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.884111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.826147 (E_RNA) where: Base-Base interactions energy: -187.125 where: short stacking energy: -78.222 Base-Backbone interact. energy: -0.040 local terms energy: -81.661114 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 9.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -254.052395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.052395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.166523 (E_RNA) where: Base-Base interactions energy: -178.024 where: short stacking energy: -80.667 Base-Backbone interact. energy: -0.001 local terms energy: -85.141504 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 9.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -255.621150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.621150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.184110 (E_RNA) where: Base-Base interactions energy: -183.404 where: short stacking energy: -73.662 Base-Backbone interact. energy: -0.014 local terms energy: -81.766094 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. 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: -245.507340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.507340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.445121 (E_RNA) where: Base-Base interactions energy: -175.156 where: short stacking energy: -73.493 Base-Backbone interact. energy: -0.101 local terms energy: -80.188736 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -250.906939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.906939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.652617 (E_RNA) where: Base-Base interactions energy: -174.924 where: short stacking energy: -69.645 Base-Backbone interact. energy: -0.458 local terms energy: -85.270246 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -225.314355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.314355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.495740 (E_RNA) where: Base-Base interactions energy: -158.335 where: short stacking energy: -64.001 Base-Backbone interact. energy: -0.103 local terms energy: -78.058258 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 11.181 (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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -209.354484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.354484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.162132 (E_RNA) where: Base-Base interactions energy: -151.979 where: short stacking energy: -71.217 Base-Backbone interact. energy: -0.034 local terms energy: -70.149536 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 12.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -217.876232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.876232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.229879 (E_RNA) where: Base-Base interactions energy: -164.733 where: short stacking energy: -62.901 Base-Backbone interact. energy: -0.001 local terms energy: -62.495675 where: bonds (distance) C4'-P energy: -9.487 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 9.354 (S_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: 202 Temperature: 0.900000 Total energy: -272.902689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.902689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.474883 (E_RNA) where: Base-Base interactions energy: -194.931 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.157 local terms energy: -88.386669 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 10.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -265.164486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.164486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.218297 (E_RNA) where: Base-Base interactions energy: -186.697 where: short stacking energy: -82.715 Base-Backbone interact. energy: -0.002 local terms energy: -87.519778 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 9.054 (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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -259.005155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.005155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.504705 (E_RNA) where: Base-Base interactions energy: -183.279 where: short stacking energy: -75.881 Base-Backbone interact. energy: -0.662 local terms energy: -84.563316 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -255.573510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.573510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.459597 (E_RNA) where: Base-Base interactions energy: -181.056 where: short stacking energy: -76.286 Base-Backbone interact. energy: -0.001 local terms energy: -84.402891 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 9.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -255.780813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.780813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.700497 (E_RNA) where: Base-Base interactions energy: -184.141 where: short stacking energy: -79.163 Base-Backbone interact. energy: -0.005 local terms energy: -81.554984 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -10.151 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. 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: -247.232290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.232290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.754990 (E_RNA) where: Base-Base interactions energy: -176.563 where: short stacking energy: -78.191 Base-Backbone interact. energy: 1.277 local terms energy: -80.468615 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -244.997272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.997272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.374099 (E_RNA) where: Base-Base interactions energy: -170.879 where: short stacking energy: -69.657 Base-Backbone interact. energy: -0.012 local terms energy: -86.483298 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 12.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -221.094873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.094873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.096354 (E_RNA) where: Base-Base interactions energy: -157.666 where: short stacking energy: -65.498 Base-Backbone interact. energy: 2.379 local terms energy: -76.809100 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -10.712 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 11.001 (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: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -216.669259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.669259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.453273 (E_RNA) where: Base-Base interactions energy: -148.265 where: short stacking energy: -63.390 Base-Backbone interact. energy: -0.337 local terms energy: -80.851827 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 12.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -213.803567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.803567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.667589 (E_RNA) where: Base-Base interactions energy: -143.795 where: short stacking energy: -62.392 Base-Backbone interact. energy: -0.013 local terms energy: -79.858705 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 9.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -270.373167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.373167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.672132 (E_RNA) where: Base-Base interactions energy: -194.165 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.002 local terms energy: -85.505428 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -269.855364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.855364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.272210 (E_RNA) where: Base-Base interactions energy: -196.657 where: short stacking energy: -80.557 Base-Backbone interact. energy: -0.001 local terms energy: -82.614593 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 9.417 (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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -260.713288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.713288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.604930 (E_RNA) where: Base-Base interactions energy: -179.963 where: short stacking energy: -79.078 Base-Backbone interact. energy: -0.012 local terms energy: -90.629875 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 9.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -263.155718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.155718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.143162 (E_RNA) where: Base-Base interactions energy: -187.380 where: short stacking energy: -82.826 Base-Backbone interact. energy: -0.001 local terms energy: -84.762465 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 8.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -256.020049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.020049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.055025 (E_RNA) where: Base-Base interactions energy: -187.153 where: short stacking energy: -76.153 Base-Backbone interact. energy: -0.020 local terms energy: -77.882658 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 9.035 (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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -251.000329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.000329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.640687 (E_RNA) where: Base-Base interactions energy: -172.971 where: short stacking energy: -77.905 Base-Backbone interact. energy: -0.414 local terms energy: -87.256146 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 9.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -240.997650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.997650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.064817 (E_RNA) where: Base-Base interactions energy: -169.211 where: short stacking energy: -70.763 Base-Backbone interact. energy: -0.002 local terms energy: -80.852187 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 9.067 (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: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -230.039689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.039689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.186680 (E_RNA) where: Base-Base interactions energy: -163.843 where: short stacking energy: -66.522 Base-Backbone interact. energy: 0.049 local terms energy: -76.392720 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -218.729651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.729651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.784413 (E_RNA) where: Base-Base interactions energy: -160.175 where: short stacking energy: -68.463 Base-Backbone interact. energy: 0.173 local terms energy: -68.782396 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 10.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -224.062121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.062121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.232049 (E_RNA) where: Base-Base interactions energy: -159.025 where: short stacking energy: -66.705 Base-Backbone interact. energy: -0.179 local terms energy: -75.027416 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -9.260 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 10.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -285.041997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.041997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.721954 (E_RNA) where: Base-Base interactions energy: -210.106 where: short stacking energy: -89.602 Base-Backbone interact. energy: -0.016 local terms energy: -83.599606 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 8.680 (S_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: 204 Temperature: 0.950000 Total energy: -272.244280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.244280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.162142 (E_RNA) where: Base-Base interactions energy: -194.091 where: short stacking energy: -79.481 Base-Backbone interact. energy: -0.012 local terms energy: -88.059061 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 9.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -262.924026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.924026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.172981 (E_RNA) where: Base-Base interactions energy: -180.057 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.000 local terms energy: -92.115441 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 9.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -257.842020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.842020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.469876 (E_RNA) where: Base-Base interactions energy: -176.312 where: short stacking energy: -72.414 Base-Backbone interact. energy: -0.004 local terms energy: -91.153716 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 9.628 (S_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: 204 Temperature: 1.100000 Total energy: -261.248464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.248464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.756777 (E_RNA) where: Base-Base interactions energy: -193.801 where: short stacking energy: -77.993 Base-Backbone interact. energy: -0.011 local terms energy: -76.944981 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 9.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -241.360996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.360996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.401278 (E_RNA) where: Base-Base interactions energy: -184.799 where: short stacking energy: -78.536 Base-Backbone interact. energy: -0.213 local terms energy: -66.389332 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 10.040 (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: 204 Temperature: 1.200000 Total energy: -244.121304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.121304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.148625 (E_RNA) where: Base-Base interactions energy: -174.897 where: short stacking energy: -79.297 Base-Backbone interact. energy: -0.008 local terms energy: -79.244119 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 10.027 (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: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -224.534599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.534599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.319981 (E_RNA) where: Base-Base interactions energy: -168.164 where: short stacking energy: -70.084 Base-Backbone interact. energy: 0.348 local terms energy: -67.504626 where: bonds (distance) C4'-P energy: -5.426 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 10.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -214.661867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.661867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.737552 (E_RNA) where: Base-Base interactions energy: -149.150 where: short stacking energy: -64.675 Base-Backbone interact. energy: -0.150 local terms energy: -75.437382 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 10.076 (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: 204 Temperature: 1.350000 Total energy: -229.600880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.600880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.129410 (E_RNA) where: Base-Base interactions energy: -171.505 where: short stacking energy: -71.450 Base-Backbone interact. energy: -0.009 local terms energy: -68.615587 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -8.343 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 10.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -286.995012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.995012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.691357 (E_RNA) where: Base-Base interactions energy: -210.174 where: short stacking energy: -91.027 Base-Backbone interact. energy: -0.013 local terms energy: -86.504350 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 9.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -264.238912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.238912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.178240 (E_RNA) where: Base-Base interactions energy: -185.428 where: short stacking energy: -78.925 Base-Backbone interact. energy: -0.009 local terms energy: -87.741778 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 8.939 (S_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: 205 Temperature: 1.000000 Total energy: -275.708458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.708458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.547311 (E_RNA) where: Base-Base interactions energy: -202.991 where: short stacking energy: -85.326 Base-Backbone interact. energy: -0.081 local terms energy: -82.475533 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 9.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -260.274140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.274140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.951742 (E_RNA) where: Base-Base interactions energy: -187.298 where: short stacking energy: -72.936 Base-Backbone interact. energy: -0.123 local terms energy: -83.530853 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 10.678 (S_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: 205 Temperature: 1.100000 Total energy: -251.689558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.689558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.670600 (E_RNA) where: Base-Base interactions energy: -176.018 where: short stacking energy: -70.224 Base-Backbone interact. energy: -0.085 local terms energy: -84.567439 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 8.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -244.944834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.944834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.245153 (E_RNA) where: Base-Base interactions energy: -167.953 where: short stacking energy: -74.035 Base-Backbone interact. energy: 3.223 local terms energy: -90.515357 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -246.330911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.330911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.324120 (E_RNA) where: Base-Base interactions energy: -178.055 where: short stacking energy: -76.268 Base-Backbone interact. energy: -0.071 local terms energy: -78.198502 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 9.993 (S_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: 205 Temperature: 1.250000 Total energy: -234.359227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.359227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.523932 (E_RNA) where: Base-Base interactions energy: -169.805 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.053 local terms energy: -74.665509 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 10.165 (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: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -215.751401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.751401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.081407 (E_RNA) where: Base-Base interactions energy: -151.400 where: short stacking energy: -58.995 Base-Backbone interact. energy: -0.090 local terms energy: -73.590938 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 9.330 (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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -236.814005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.814005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.773907 (E_RNA) where: Base-Base interactions energy: -170.111 where: short stacking energy: -73.112 Base-Backbone interact. energy: -0.011 local terms energy: -76.651708 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 9.960 (S_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: 206 Temperature: 0.900000 Total energy: -289.404138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.404138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.690763 (E_RNA) where: Base-Base interactions energy: -207.567 where: short stacking energy: -86.778 Base-Backbone interact. energy: -0.631 local terms energy: -91.492780 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -274.698915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.698915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.649160 (E_RNA) where: Base-Base interactions energy: -202.842 where: short stacking energy: -87.710 Base-Backbone interact. energy: -0.468 local terms energy: -80.339215 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 8.950 (S_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: -250.534753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.534753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.415909 (E_RNA) where: Base-Base interactions energy: -183.901 where: short stacking energy: -71.709 Base-Backbone interact. energy: -0.701 local terms energy: -74.813932 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -277.937447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.937447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.499482 (E_RNA) where: Base-Base interactions energy: -201.578 where: short stacking energy: -85.758 Base-Backbone interact. energy: -0.004 local terms energy: -85.917410 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 9.562 (S_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: 206 Temperature: 1.100000 Total energy: -263.305899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.305899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.175264 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.005 local terms energy: -79.218823 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -241.158837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.158837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.576412 (E_RNA) where: Base-Base interactions energy: -166.563 where: short stacking energy: -69.152 Base-Backbone interact. energy: -0.002 local terms energy: -84.012304 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 9.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -255.238929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.238929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.011229 (E_RNA) where: Base-Base interactions energy: -187.079 where: short stacking energy: -79.542 Base-Backbone interact. energy: -0.009 local terms energy: -76.923585 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -216.382838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.382838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.903595 (E_RNA) where: Base-Base interactions energy: -161.938 where: short stacking energy: -76.616 Base-Backbone interact. energy: 1.074 local terms energy: -67.039600 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 11.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -212.784540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.784540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.026905 (E_RNA) where: Base-Base interactions energy: -152.276 where: short stacking energy: -61.804 Base-Backbone interact. energy: -0.195 local terms energy: -72.556088 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 12.242 (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: 206 Temperature: 1.350000 Total energy: -228.229461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.229461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.618734 (E_RNA) where: Base-Base interactions energy: -159.656 where: short stacking energy: -58.534 Base-Backbone interact. energy: -0.042 local terms energy: -76.921078 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 8.389 (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: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -280.878167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.878167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.277207 (E_RNA) where: Base-Base interactions energy: -205.676 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.563 local terms energy: -84.038083 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 9.399 (S_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: 207 Temperature: 0.950000 Total energy: -279.161668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.161668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.765213 (E_RNA) where: Base-Base interactions energy: -196.865 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.001 local terms energy: -90.899796 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -267.201796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.201796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.116635 (E_RNA) where: Base-Base interactions energy: -189.901 where: short stacking energy: -79.962 Base-Backbone interact. energy: -0.697 local terms energy: -85.518608 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 8.915 (S_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: 207 Temperature: 1.050000 Total energy: -265.675656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.675656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.410326 (E_RNA) where: Base-Base interactions energy: -194.643 where: short stacking energy: -79.995 Base-Backbone interact. energy: -0.577 local terms energy: -80.190969 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -267.808777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.808777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.993657 (E_RNA) where: Base-Base interactions energy: -204.188 where: short stacking energy: -86.365 Base-Backbone interact. energy: -0.930 local terms energy: -71.875869 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -251.678536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.678536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.611981 (E_RNA) where: Base-Base interactions energy: -173.950 where: short stacking energy: -73.673 Base-Backbone interact. energy: -0.317 local terms energy: -85.344966 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -253.546284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.546284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.492633 (E_RNA) where: Base-Base interactions energy: -179.528 where: short stacking energy: -83.031 Base-Backbone interact. energy: -0.570 local terms energy: -82.393871 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -235.451554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.451554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.907398 (E_RNA) where: Base-Base interactions energy: -172.126 where: short stacking energy: -82.949 Base-Backbone interact. energy: -0.001 local terms energy: -72.779652 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -6.721 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -216.189377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.189377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.358911 (E_RNA) where: Base-Base interactions energy: -156.416 where: short stacking energy: -64.513 Base-Backbone interact. energy: 0.672 local terms energy: -71.614913 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 11.170 (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: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -223.154906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.154906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.019729 (E_RNA) where: Base-Base interactions energy: -160.789 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.020 local terms energy: -72.210807 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -3.151 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 9.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -284.052512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.052512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.936749 (E_RNA) where: Base-Base interactions energy: -209.824 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.003 local terms energy: -83.109701 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 8.884 (S_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: 208 Temperature: 0.950000 Total energy: -273.189466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.189466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.879952 (E_RNA) where: Base-Base interactions energy: -193.804 where: short stacking energy: -80.600 Base-Backbone interact. energy: 0.943 local terms energy: -90.018471 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 9.690 (S_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: 208 Temperature: 1.000000 Total energy: -269.470194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.470194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.625348 (E_RNA) where: Base-Base interactions energy: -190.200 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.016 local terms energy: -88.409902 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 9.155 (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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -261.299014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.299014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.807791 (E_RNA) where: Base-Base interactions energy: -190.268 where: short stacking energy: -82.258 Base-Backbone interact. energy: -0.003 local terms energy: -81.537689 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 10.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -254.682365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.682365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.554336 (E_RNA) where: Base-Base interactions energy: -178.663 where: short stacking energy: -83.965 Base-Backbone interact. energy: -0.045 local terms energy: -84.846318 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -258.630886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.630886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.302983 (E_RNA) where: Base-Base interactions energy: -189.642 where: short stacking energy: -77.833 Base-Backbone interact. energy: -0.310 local terms energy: -77.350955 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -231.022826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.022826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.414364 (E_RNA) where: Base-Base interactions energy: -167.259 where: short stacking energy: -75.883 Base-Backbone interact. energy: -0.121 local terms energy: -75.034588 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 11.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -245.900120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.900120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.562986 (E_RNA) where: Base-Base interactions energy: -183.853 where: short stacking energy: -73.625 Base-Backbone interact. energy: -0.183 local terms energy: -71.526085 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. 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: -239.851131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.851131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.515708 (E_RNA) where: Base-Base interactions energy: -176.961 where: short stacking energy: -82.462 Base-Backbone interact. energy: -0.001 local terms energy: -71.553822 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -217.430856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.430856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.748788 (E_RNA) where: Base-Base interactions energy: -154.325 where: short stacking energy: -58.823 Base-Backbone interact. energy: -0.416 local terms energy: -73.007384 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 10.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -282.492676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.492676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.711473 (E_RNA) where: Base-Base interactions energy: -203.630 where: short stacking energy: -89.898 Base-Backbone interact. energy: -0.070 local terms energy: -89.011627 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 10.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -263.308929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.308929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.459313 (E_RNA) where: Base-Base interactions energy: -184.490 where: short stacking energy: -86.696 Base-Backbone interact. energy: -0.280 local terms energy: -87.690025 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -271.300222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.300222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.256272 (E_RNA) where: Base-Base interactions energy: -184.437 where: short stacking energy: -82.537 Base-Backbone interact. energy: -0.289 local terms energy: -95.530296 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 8.956 (S_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: 209 Temperature: 1.050000 Total energy: -265.185769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.185769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.486212 (E_RNA) where: Base-Base interactions energy: -189.228 where: short stacking energy: -79.309 Base-Backbone interact. energy: 1.312 local terms energy: -86.570593 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 9.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -261.633632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.633632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.674131 (E_RNA) where: Base-Base interactions energy: -193.039 where: short stacking energy: -85.314 Base-Backbone interact. energy: -0.005 local terms energy: -78.629563 where: bonds (distance) C4'-P energy: -10.087 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 10.040 (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: 209 Temperature: 1.150000 Total energy: -233.513962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.513962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.127118 (E_RNA) where: Base-Base interactions energy: -165.902 where: short stacking energy: -70.841 Base-Backbone interact. energy: -0.266 local terms energy: -78.958617 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 11.613 (S_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: -232.394764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.394764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.804832 (E_RNA) where: Base-Base interactions energy: -168.501 where: short stacking energy: -71.142 Base-Backbone interact. energy: -1.329 local terms energy: -71.975312 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -245.056166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.056166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.604927 (E_RNA) where: Base-Base interactions energy: -171.654 where: short stacking energy: -72.761 Base-Backbone interact. energy: -0.041 local terms energy: -86.909340 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 13.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -208.209292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.209292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.017611 (E_RNA) where: Base-Base interactions energy: -148.738 where: short stacking energy: -60.978 Base-Backbone interact. energy: -0.013 local terms energy: -67.266681 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -216.960713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.960713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.001209 (E_RNA) where: Base-Base interactions energy: -153.418 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.001 local terms energy: -73.583114 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 10.040 (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: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -282.100092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.100092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.299749 (E_RNA) where: Base-Base interactions energy: -207.319 where: short stacking energy: -88.757 Base-Backbone interact. energy: -0.022 local terms energy: -83.958441 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 9.200 (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: 210 Temperature: 0.950000 Total energy: -269.090973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.090973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.743255 (E_RNA) where: Base-Base interactions energy: -186.078 where: short stacking energy: -83.860 Base-Backbone interact. energy: -0.003 local terms energy: -92.662704 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 9.652 (S_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: 210 Temperature: 1.000000 Total energy: -260.044928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.044928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.545652 (E_RNA) where: Base-Base interactions energy: -184.790 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.386 local terms energy: -85.369760 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 10.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -257.718332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.718332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.408335 (E_RNA) where: Base-Base interactions energy: -180.760 where: short stacking energy: -77.025 Base-Backbone interact. energy: -0.293 local terms energy: -86.355341 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 9.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -255.414145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.414145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.534079 (E_RNA) where: Base-Base interactions energy: -182.732 where: short stacking energy: -77.094 Base-Backbone interact. energy: -0.001 local terms energy: -81.801624 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -11.178 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -260.933080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.933080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.698650 (E_RNA) where: Base-Base interactions energy: -183.450 where: short stacking energy: -80.736 Base-Backbone interact. energy: -0.001 local terms energy: -87.247812 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 9.766 (S_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: 210 Temperature: 1.200000 Total energy: -251.707599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.707599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.848284 (E_RNA) where: Base-Base interactions energy: -183.645 where: short stacking energy: -70.528 Base-Backbone interact. energy: -0.628 local terms energy: -77.575845 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 10.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -226.065447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.065447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.036674 (E_RNA) where: Base-Base interactions energy: -166.144 where: short stacking energy: -68.130 Base-Backbone interact. energy: -0.076 local terms energy: -70.817166 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 10.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -213.760749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.760749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.172439 (E_RNA) where: Base-Base interactions energy: -148.449 where: short stacking energy: -67.119 Base-Backbone interact. energy: -0.024 local terms energy: -75.698751 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 10.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -202.681959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.681959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.526524 (E_RNA) where: Base-Base interactions energy: -153.491 where: short stacking energy: -57.719 Base-Backbone interact. energy: -0.163 local terms energy: -58.872542 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -285.091422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.091422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.478668 (E_RNA) where: Base-Base interactions energy: -208.344 where: short stacking energy: -87.151 Base-Backbone interact. energy: -0.009 local terms energy: -86.125186 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -270.499227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.499227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.249333 (E_RNA) where: Base-Base interactions energy: -190.450 where: short stacking energy: -75.567 Base-Backbone interact. energy: -0.001 local terms energy: -88.798394 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 8.750 (S_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: 211 Temperature: 1.000000 Total energy: -262.725914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.725914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.047245 (E_RNA) where: Base-Base interactions energy: -185.446 where: short stacking energy: -80.209 Base-Backbone interact. energy: -0.012 local terms energy: -86.588578 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -257.103004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.103004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.558880 (E_RNA) where: Base-Base interactions energy: -178.006 where: short stacking energy: -73.432 Base-Backbone interact. energy: -0.303 local terms energy: -89.249416 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -256.796239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.796239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.825287 (E_RNA) where: Base-Base interactions energy: -187.229 where: short stacking energy: -77.051 Base-Backbone interact. energy: 1.340 local terms energy: -78.936282 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -253.539507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.539507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.459414 (E_RNA) where: Base-Base interactions energy: -182.831 where: short stacking energy: -76.352 Base-Backbone interact. energy: -0.000 local terms energy: -79.628487 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 8.920 (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: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -245.453726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.453726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.638530 (E_RNA) where: Base-Base interactions energy: -177.972 where: short stacking energy: -76.308 Base-Backbone interact. energy: 0.681 local terms energy: -77.347587 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -238.511769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.511769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.636262 (E_RNA) where: Base-Base interactions energy: -176.693 where: short stacking energy: -77.999 Base-Backbone interact. energy: -0.003 local terms energy: -70.940549 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -227.189710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.189710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.142846 (E_RNA) where: Base-Base interactions energy: -168.029 where: short stacking energy: -68.233 Base-Backbone interact. energy: -0.382 local terms energy: -68.732589 where: bonds (distance) C4'-P energy: -9.847 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 9.953 (S_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: 211 Temperature: 1.350000 Total energy: -211.736946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.736946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.495040 (E_RNA) where: Base-Base interactions energy: -145.904 where: short stacking energy: -58.191 Base-Backbone interact. energy: -0.035 local terms energy: -77.555989 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 11.758 (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: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -287.008020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.008020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.090884 (E_RNA) where: Base-Base interactions energy: -214.165 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.023 local terms energy: -81.902910 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 9.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -272.950525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.950525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.981282 (E_RNA) where: Base-Base interactions energy: -194.065 where: short stacking energy: -80.231 Base-Backbone interact. energy: -0.001 local terms energy: -86.915293 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -252.723501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.723501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.588300 (E_RNA) where: Base-Base interactions energy: -171.779 where: short stacking energy: -76.245 Base-Backbone interact. energy: -0.005 local terms energy: -91.804471 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 10.865 (S_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: 212 Temperature: 1.050000 Total energy: -248.635252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.635252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.345142 (E_RNA) where: Base-Base interactions energy: -178.282 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.791 local terms energy: -79.272071 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -256.595511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.595511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.649074 (E_RNA) where: Base-Base interactions energy: -180.126 where: short stacking energy: -74.138 Base-Backbone interact. energy: -0.170 local terms energy: -86.352463 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 10.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -254.952141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.952141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.793836 (E_RNA) where: Base-Base interactions energy: -189.609 where: short stacking energy: -80.141 Base-Backbone interact. energy: -0.035 local terms energy: -75.150405 where: bonds (distance) C4'-P energy: -8.232 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 9.842 (S_DIST_RNA) chem. 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: -239.586117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.586117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.065234 (E_RNA) where: Base-Base interactions energy: -172.992 where: short stacking energy: -68.205 Base-Backbone interact. energy: -0.002 local terms energy: -76.071267 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -238.760889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.760889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.707243 (E_RNA) where: Base-Base interactions energy: -177.157 where: short stacking energy: -74.633 Base-Backbone interact. energy: -0.003 local terms energy: -71.546830 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -10.402 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -215.718621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.718621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.373071 (E_RNA) where: Base-Base interactions energy: -153.775 where: short stacking energy: -65.415 Base-Backbone interact. energy: -0.127 local terms energy: -73.471769 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 11.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -231.609283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.609283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.770011 (E_RNA) where: Base-Base interactions energy: -164.741 where: short stacking energy: -68.828 Base-Backbone interact. energy: -0.013 local terms energy: -77.016850 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 10.161 (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: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -284.879190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.879190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.770039 (E_RNA) where: Base-Base interactions energy: -208.704 where: short stacking energy: -92.376 Base-Backbone interact. energy: -0.124 local terms energy: -85.941182 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 9.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -275.315930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.315930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.986662 (E_RNA) where: Base-Base interactions energy: -195.542 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.073 local terms energy: -89.371805 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 9.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -267.720245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.720245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.492002 (E_RNA) where: Base-Base interactions energy: -189.481 where: short stacking energy: -77.680 Base-Backbone interact. energy: -0.287 local terms energy: -86.724297 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -257.246559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.246559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.168179 (E_RNA) where: Base-Base interactions energy: -182.475 where: short stacking energy: -76.649 Base-Backbone interact. energy: -0.000 local terms energy: -84.692800 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 9.922 (S_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: 213 Temperature: 1.100000 Total energy: -261.214621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.214621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.466916 (E_RNA) where: Base-Base interactions energy: -194.656 where: short stacking energy: -79.477 Base-Backbone interact. energy: -0.002 local terms energy: -75.808507 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 9.252 (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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -247.492611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.492611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.855995 (E_RNA) where: Base-Base interactions energy: -178.383 where: short stacking energy: -75.769 Base-Backbone interact. energy: -0.590 local terms energy: -77.883022 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 9.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -261.729771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.729771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.299461 (E_RNA) where: Base-Base interactions energy: -195.688 where: short stacking energy: -79.768 Base-Backbone interact. energy: -0.122 local terms energy: -74.489495 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -222.650504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.650504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.521729 (E_RNA) where: Base-Base interactions energy: -159.528 where: short stacking energy: -65.906 Base-Backbone interact. energy: -0.123 local terms energy: -71.871123 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 8.871 (S_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: 213 Temperature: 1.300000 Total energy: -235.236547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.236547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.111720 (E_RNA) where: Base-Base interactions energy: -172.924 where: short stacking energy: -69.377 Base-Backbone interact. energy: -0.101 local terms energy: -72.087170 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -211.790605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.790605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.442485 (E_RNA) where: Base-Base interactions energy: -153.771 where: short stacking energy: -65.097 Base-Backbone interact. energy: -0.040 local terms energy: -67.631136 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -282.966155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.966155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.617853 (E_RNA) where: Base-Base interactions energy: -204.832 where: short stacking energy: -83.668 Base-Backbone interact. energy: -0.055 local terms energy: -87.731623 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -272.104057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.104057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.958848 (E_RNA) where: Base-Base interactions energy: -197.063 where: short stacking energy: -85.444 Base-Backbone interact. energy: -0.009 local terms energy: -84.886451 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 9.855 (S_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: 214 Temperature: 1.000000 Total energy: -271.354408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.354408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.008624 (E_RNA) where: Base-Base interactions energy: -194.026 where: short stacking energy: -74.575 Base-Backbone interact. energy: -0.008 local terms energy: -87.974798 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 10.654 (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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -267.101223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.101223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.717897 (E_RNA) where: Base-Base interactions energy: -184.690 where: short stacking energy: -79.731 Base-Backbone interact. energy: 0.040 local terms energy: -92.068162 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 9.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -259.581853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.581853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.567445 (E_RNA) where: Base-Base interactions energy: -180.516 where: short stacking energy: -79.166 Base-Backbone interact. energy: 0.669 local terms energy: -87.720899 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -244.975724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.975724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.720513 (E_RNA) where: Base-Base interactions energy: -174.017 where: short stacking energy: -81.041 Base-Backbone interact. energy: -0.078 local terms energy: -80.624849 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -240.800299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.800299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.268415 (E_RNA) where: Base-Base interactions energy: -177.836 where: short stacking energy: -72.021 Base-Backbone interact. energy: -0.032 local terms energy: -71.399688 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -197.108708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.108708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.429323 (E_RNA) where: Base-Base interactions energy: -137.190 where: short stacking energy: -62.920 Base-Backbone interact. energy: -0.068 local terms energy: -65.171370 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -229.790238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.790238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.587356 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.024 local terms energy: -81.538171 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 9.797 (S_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: 214 Temperature: 1.350000 Total energy: -220.797182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.797182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.982977 (E_RNA) where: Base-Base interactions energy: -166.058 where: short stacking energy: -69.790 Base-Backbone interact. energy: -0.144 local terms energy: -64.781824 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 10.186 (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: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -273.570729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.570729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.297385 (E_RNA) where: Base-Base interactions energy: -211.301 where: short stacking energy: -90.584 Base-Backbone interact. energy: -0.004 local terms energy: -72.992866 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -10.110 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 10.727 (S_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: 215 Temperature: 0.950000 Total energy: -265.285440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.285440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.082160 (E_RNA) where: Base-Base interactions energy: -185.908 where: short stacking energy: -76.618 Base-Backbone interact. energy: -0.268 local terms energy: -87.906508 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -255.497506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.497506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.306480 (E_RNA) where: Base-Base interactions energy: -181.790 where: short stacking energy: -78.149 Base-Backbone interact. energy: -0.005 local terms energy: -84.511940 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 10.809 (S_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: 215 Temperature: 1.050000 Total energy: -258.469521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.469521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.568262 (E_RNA) where: Base-Base interactions energy: -175.902 where: short stacking energy: -81.126 Base-Backbone interact. energy: -0.095 local terms energy: -92.571738 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 10.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -258.773167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.773167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.294949 (E_RNA) where: Base-Base interactions energy: -185.645 where: short stacking energy: -80.184 Base-Backbone interact. energy: -0.125 local terms energy: -81.524591 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -238.269401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.269401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.209271 (E_RNA) where: Base-Base interactions energy: -172.537 where: short stacking energy: -68.385 Base-Backbone interact. energy: -0.333 local terms energy: -75.339427 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 9.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -241.539107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.539107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.275783 (E_RNA) where: Base-Base interactions energy: -170.320 where: short stacking energy: -66.349 Base-Backbone interact. energy: -0.098 local terms energy: -79.857783 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 8.737 (S_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: -234.074105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.074105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.793119 (E_RNA) where: Base-Base interactions energy: -163.418 where: short stacking energy: -68.378 Base-Backbone interact. energy: 0.683 local terms energy: -80.057668 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -229.492246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.492246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.130627 (E_RNA) where: Base-Base interactions energy: -165.293 where: short stacking energy: -67.034 Base-Backbone interact. energy: -0.848 local terms energy: -72.989805 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 9.638 (S_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: 215 Temperature: 1.350000 Total energy: -228.535627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.535627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.255541 (E_RNA) where: Base-Base interactions energy: -160.352 where: short stacking energy: -64.176 Base-Backbone interact. energy: -0.035 local terms energy: -78.868239 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -271.731559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.731559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.520389 (E_RNA) where: Base-Base interactions energy: -190.103 where: short stacking energy: -76.536 Base-Backbone interact. energy: -0.001 local terms energy: -91.415824 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 9.789 (S_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: 216 Temperature: 0.950000 Total energy: -271.957998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.957998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.033046 (E_RNA) where: Base-Base interactions energy: -196.929 where: short stacking energy: -88.301 Base-Backbone interact. energy: -0.000 local terms energy: -84.103291 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -266.908704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.908704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.406622 (E_RNA) where: Base-Base interactions energy: -182.099 where: short stacking energy: -77.894 Base-Backbone interact. energy: -0.003 local terms energy: -94.304397 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -259.693237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.693237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.913005 (E_RNA) where: Base-Base interactions energy: -186.422 where: short stacking energy: -79.507 Base-Backbone interact. energy: -0.528 local terms energy: -82.963548 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -237.396081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.396081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.934784 (E_RNA) where: Base-Base interactions energy: -164.065 where: short stacking energy: -64.359 Base-Backbone interact. energy: -0.214 local terms energy: -83.655296 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 10.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -255.012045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.012045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.430708 (E_RNA) where: Base-Base interactions energy: -180.950 where: short stacking energy: -79.001 Base-Backbone interact. energy: -0.007 local terms energy: -84.474219 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -251.503008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.503008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.752928 (E_RNA) where: Base-Base interactions energy: -174.397 where: short stacking energy: -73.420 Base-Backbone interact. energy: -0.012 local terms energy: -86.344809 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 9.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -245.169011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.169011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.448770 (E_RNA) where: Base-Base interactions energy: -164.928 where: short stacking energy: -72.213 Base-Backbone interact. energy: -0.655 local terms energy: -88.865924 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 9.280 (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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -205.826195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.826195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.644475 (E_RNA) where: Base-Base interactions energy: -144.812 where: short stacking energy: -70.198 Base-Backbone interact. energy: -0.136 local terms energy: -69.697149 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -221.106128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.106128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.505932 (E_RNA) where: Base-Base interactions energy: -159.861 where: short stacking energy: -72.331 Base-Backbone interact. energy: -0.142 local terms energy: -71.503291 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -10.658 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 10.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -272.708614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.708614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.669106 (E_RNA) where: Base-Base interactions energy: -193.836 where: short stacking energy: -84.682 Base-Backbone interact. energy: 1.662 local terms energy: -89.495068 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -271.557857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.557857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.580215 (E_RNA) where: Base-Base interactions energy: -200.735 where: short stacking energy: -85.155 Base-Backbone interact. energy: -0.028 local terms energy: -81.817198 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 11.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -258.843193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.843193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.505656 (E_RNA) where: Base-Base interactions energy: -178.379 where: short stacking energy: -84.205 Base-Backbone interact. energy: -0.001 local terms energy: -90.125201 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 9.662 (S_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: 217 Temperature: 1.050000 Total energy: -250.016809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.016809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.500443 (E_RNA) where: Base-Base interactions energy: -181.970 where: short stacking energy: -76.935 Base-Backbone interact. energy: -0.135 local terms energy: -77.395588 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -255.215280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.215280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.593382 (E_RNA) where: Base-Base interactions energy: -184.606 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.001 local terms energy: -79.986395 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 9.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -254.726030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.726030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.161264 (E_RNA) where: Base-Base interactions energy: -169.205 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.122 local terms energy: -94.834402 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -238.344580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.344580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.104086 (E_RNA) where: Base-Base interactions energy: -172.053 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.001 local terms energy: -75.050059 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 8.760 (S_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: 217 Temperature: 1.250000 Total energy: -235.027270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.027270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.197608 (E_RNA) where: Base-Base interactions energy: -165.252 where: short stacking energy: -78.046 Base-Backbone interact. energy: -0.007 local terms energy: -79.938812 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 10.170 (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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -221.677701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.677701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.936646 (E_RNA) where: Base-Base interactions energy: -158.738 where: short stacking energy: -76.600 Base-Backbone interact. energy: 0.408 local terms energy: -73.606582 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -226.664414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.664414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.558759 (E_RNA) where: Base-Base interactions energy: -160.740 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.140 local terms energy: -76.678341 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 10.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -268.221969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.221969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.618828 (E_RNA) where: Base-Base interactions energy: -183.584 where: short stacking energy: -75.660 Base-Backbone interact. energy: 0.579 local terms energy: -95.613563 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -265.387515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.387515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.656206 (E_RNA) where: Base-Base interactions energy: -184.005 where: short stacking energy: -81.641 Base-Backbone interact. energy: -0.000 local terms energy: -90.651289 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 9.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -260.661814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.661814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.648739 (E_RNA) where: Base-Base interactions energy: -185.536 where: short stacking energy: -78.486 Base-Backbone interact. energy: -0.221 local terms energy: -83.891561 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 8.987 (S_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: 218 Temperature: 1.050000 Total energy: -264.893802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.893802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.507738 (E_RNA) where: Base-Base interactions energy: -193.382 where: short stacking energy: -76.407 Base-Backbone interact. energy: -0.000 local terms energy: -81.125221 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -244.849342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.849342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.439512 (E_RNA) where: Base-Base interactions energy: -179.419 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.420 local terms energy: -74.600340 where: bonds (distance) C4'-P energy: -8.887 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 9.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -248.436981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.436981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.121186 (E_RNA) where: Base-Base interactions energy: -174.520 where: short stacking energy: -76.514 Base-Backbone interact. energy: -0.100 local terms energy: -83.501755 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 9.684 (S_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: -239.899895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.899895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.327629 (E_RNA) where: Base-Base interactions energy: -177.048 where: short stacking energy: -68.846 Base-Backbone interact. energy: -0.009 local terms energy: -71.269793 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -227.816502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.816502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.960373 (E_RNA) where: Base-Base interactions energy: -163.914 where: short stacking energy: -68.992 Base-Backbone interact. energy: -0.108 local terms energy: -73.937509 where: bonds (distance) C4'-P energy: -9.032 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 10.144 (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: 218 Temperature: 1.300000 Total energy: -237.727111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.727111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.286122 (E_RNA) where: Base-Base interactions energy: -173.523 where: short stacking energy: -72.817 Base-Backbone interact. energy: -0.003 local terms energy: -71.759983 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 7.559 (S_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: 218 Temperature: 1.350000 Total energy: -228.711024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.711024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.021657 (E_RNA) where: Base-Base interactions energy: -158.419 where: short stacking energy: -71.259 Base-Backbone interact. energy: -0.004 local terms energy: -79.598293 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -269.453623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.453623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.850432 (E_RNA) where: Base-Base interactions energy: -186.724 where: short stacking energy: -81.165 Base-Backbone interact. energy: -0.051 local terms energy: -92.075441 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -265.861199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.861199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.343640 (E_RNA) where: Base-Base interactions energy: -187.825 where: short stacking energy: -81.627 Base-Backbone interact. energy: -0.002 local terms energy: -86.517059 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 8.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -266.336109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.336109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.096392 (E_RNA) where: Base-Base interactions energy: -202.192 where: short stacking energy: -82.405 Base-Backbone interact. energy: -0.006 local terms energy: -73.898735 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 9.760 (S_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: 219 Temperature: 1.050000 Total energy: -257.594283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.594283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.288160 (E_RNA) where: Base-Base interactions energy: -189.540 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.120 local terms energy: -77.627658 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 9.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -240.162084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.162084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.459519 (E_RNA) where: Base-Base interactions energy: -169.070 where: short stacking energy: -75.255 Base-Backbone interact. energy: -0.375 local terms energy: -83.014327 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 12.297 (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: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -237.706170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.706170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.532510 (E_RNA) where: Base-Base interactions energy: -172.188 where: short stacking energy: -70.006 Base-Backbone interact. energy: 1.632 local terms energy: -74.976816 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 7.826 (S_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: -240.282420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.282420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.932397 (E_RNA) where: Base-Base interactions energy: -175.224 where: short stacking energy: -77.409 Base-Backbone interact. energy: -0.014 local terms energy: -73.694536 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 8.650 (S_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: 219 Temperature: 1.250000 Total energy: -232.182945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.182945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.371916 (E_RNA) where: Base-Base interactions energy: -165.972 where: short stacking energy: -68.829 Base-Backbone interact. energy: -0.060 local terms energy: -76.340656 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 10.189 (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: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -227.502974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.502974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.127393 (E_RNA) where: Base-Base interactions energy: -158.955 where: short stacking energy: -70.620 Base-Backbone interact. energy: -0.339 local terms energy: -78.833778 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 10.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -202.504130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.504130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.535582 (E_RNA) where: Base-Base interactions energy: -144.970 where: short stacking energy: -61.244 Base-Backbone interact. energy: -0.568 local terms energy: -70.997525 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 14.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -283.272120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.272120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.406953 (E_RNA) where: Base-Base interactions energy: -203.737 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.099 local terms energy: -88.570727 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 9.135 (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: 220 Temperature: 0.950000 Total energy: -280.069844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.069844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.697403 (E_RNA) where: Base-Base interactions energy: -197.620 where: short stacking energy: -85.017 Base-Backbone interact. energy: -0.001 local terms energy: -92.076236 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 9.628 (S_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: 220 Temperature: 1.000000 Total energy: -274.583530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.583530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.311758 (E_RNA) where: Base-Base interactions energy: -200.446 where: short stacking energy: -84.972 Base-Backbone interact. energy: -0.524 local terms energy: -82.342086 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 8.728 (S_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: 220 Temperature: 1.050000 Total energy: -269.635691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.635691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.530358 (E_RNA) where: Base-Base interactions energy: -202.839 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.479 local terms energy: -75.212665 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 8.895 (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: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -241.079585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.079585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.742501 (E_RNA) where: Base-Base interactions energy: -181.169 where: short stacking energy: -84.604 Base-Backbone interact. energy: -0.093 local terms energy: -69.480341 where: bonds (distance) C4'-P energy: -8.456 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -247.783461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.783461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.851986 (E_RNA) where: Base-Base interactions energy: -172.446 where: short stacking energy: -71.439 Base-Backbone interact. energy: -0.013 local terms energy: -85.393273 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 10.069 (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: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -242.829061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.829061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.088763 (E_RNA) where: Base-Base interactions energy: -189.656 where: short stacking energy: -73.262 Base-Backbone interact. energy: -0.005 local terms energy: -63.428271 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -3.889 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 10.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -227.629105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.629105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.125958 (E_RNA) where: Base-Base interactions energy: -161.121 where: short stacking energy: -71.293 Base-Backbone interact. energy: -0.109 local terms energy: -75.895458 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 9.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -217.387713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.387713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.298062 (E_RNA) where: Base-Base interactions energy: -153.982 where: short stacking energy: -68.818 Base-Backbone interact. energy: -0.141 local terms energy: -71.175210 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 7.910 (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: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -228.036438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.036438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.638568 (E_RNA) where: Base-Base interactions energy: -156.559 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.001 local terms energy: -82.078966 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 10.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -284.254214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.254214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.337335 (E_RNA) where: Base-Base interactions energy: -208.293 where: short stacking energy: -90.812 Base-Backbone interact. energy: -0.016 local terms energy: -86.027906 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 10.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -268.940701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.940701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.719592 (E_RNA) where: Base-Base interactions energy: -186.682 where: short stacking energy: -79.532 Base-Backbone interact. energy: -0.163 local terms energy: -91.874414 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 9.779 (S_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: 221 Temperature: 1.000000 Total energy: -264.362068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.362068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.396150 (E_RNA) where: Base-Base interactions energy: -197.218 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.004 local terms energy: -76.174007 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -258.694912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.694912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.975692 (E_RNA) where: Base-Base interactions energy: -185.307 where: short stacking energy: -78.043 Base-Backbone interact. energy: -0.068 local terms energy: -82.601592 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -251.377000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.377000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.967519 (E_RNA) where: Base-Base interactions energy: -179.525 where: short stacking energy: -77.832 Base-Backbone interact. energy: -0.004 local terms energy: -82.438508 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 10.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -262.804416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.804416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.986976 (E_RNA) where: Base-Base interactions energy: -196.520 where: short stacking energy: -83.635 Base-Backbone interact. energy: -0.331 local terms energy: -76.135951 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -248.132632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.132632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.998736 (E_RNA) where: Base-Base interactions energy: -176.591 where: short stacking energy: -77.899 Base-Backbone interact. energy: -0.001 local terms energy: -80.407406 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -233.076341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.076341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.105419 (E_RNA) where: Base-Base interactions energy: -165.240 where: short stacking energy: -73.574 Base-Backbone interact. energy: 0.332 local terms energy: -79.197343 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 11.029 (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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -226.883989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.883989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.475130 (E_RNA) where: Base-Base interactions energy: -159.958 where: short stacking energy: -72.417 Base-Backbone interact. energy: -0.003 local terms energy: -75.514610 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -215.944084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.944084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.431007 (E_RNA) where: Base-Base interactions energy: -153.530 where: short stacking energy: -61.011 Base-Backbone interact. energy: -0.656 local terms energy: -70.244929 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -271.640166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.640166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.643905 (E_RNA) where: Base-Base interactions energy: -190.648 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.003 local terms energy: -89.992933 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 9.004 (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: 222 Temperature: 0.950000 Total energy: -279.987723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.987723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.123984 (E_RNA) where: Base-Base interactions energy: -205.232 where: short stacking energy: -83.916 Base-Backbone interact. energy: -0.245 local terms energy: -83.647115 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -269.715032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.715032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.509881 (E_RNA) where: Base-Base interactions energy: -193.310 where: short stacking energy: -83.897 Base-Backbone interact. energy: -0.005 local terms energy: -86.194670 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 9.795 (S_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: 222 Temperature: 1.050000 Total energy: -253.529623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.529623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.917044 (E_RNA) where: Base-Base interactions energy: -176.022 where: short stacking energy: -79.669 Base-Backbone interact. energy: -0.218 local terms energy: -86.676687 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -265.417611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.417611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.153494 (E_RNA) where: Base-Base interactions energy: -195.752 where: short stacking energy: -75.780 Base-Backbone interact. energy: -0.087 local terms energy: -80.315185 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 10.736 (S_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: 222 Temperature: 1.150000 Total energy: -251.629265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.629265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.593370 (E_RNA) where: Base-Base interactions energy: -181.361 where: short stacking energy: -81.314 Base-Backbone interact. energy: -0.001 local terms energy: -79.231275 where: bonds (distance) C4'-P energy: -7.119 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 8.964 (S_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: -245.043665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.043665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.555671 (E_RNA) where: Base-Base interactions energy: -181.531 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.002 local terms energy: -73.022421 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -9.024 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 9.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -238.638104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.638104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.093608 (E_RNA) where: Base-Base interactions energy: -168.634 where: short stacking energy: -65.855 Base-Backbone interact. energy: -0.013 local terms energy: -79.446589 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -208.838320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.838320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.172745 (E_RNA) where: Base-Base interactions energy: -162.193 where: short stacking energy: -72.111 Base-Backbone interact. energy: 1.115 local terms energy: -60.094312 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 12.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -220.369241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.369241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.086607 (E_RNA) where: Base-Base interactions energy: -168.650 where: short stacking energy: -67.402 Base-Backbone interact. energy: 0.229 local terms energy: -61.665938 where: bonds (distance) C4'-P energy: -10.369 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -3.079 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -274.387838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.387838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.612610 (E_RNA) where: Base-Base interactions energy: -196.703 where: short stacking energy: -82.960 Base-Backbone interact. energy: -0.010 local terms energy: -87.899113 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 10.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -277.948614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.948614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.266131 (E_RNA) where: Base-Base interactions energy: -200.877 where: short stacking energy: -85.461 Base-Backbone interact. energy: -0.006 local terms energy: -86.383229 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -263.139255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.139255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.607876 (E_RNA) where: Base-Base interactions energy: -186.295 where: short stacking energy: -86.389 Base-Backbone interact. energy: -0.001 local terms energy: -86.311506 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -271.007872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.007872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.729877 (E_RNA) where: Base-Base interactions energy: -202.924 where: short stacking energy: -80.495 Base-Backbone interact. energy: -0.032 local terms energy: -76.773831 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -247.588575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.588575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.735238 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -75.220 Base-Backbone interact. energy: -0.003 local terms energy: -86.020834 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -240.554818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.554818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.492936 (E_RNA) where: Base-Base interactions energy: -171.859 where: short stacking energy: -73.031 Base-Backbone interact. energy: -0.157 local terms energy: -79.477002 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 10.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -244.680910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.680910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.005418 (E_RNA) where: Base-Base interactions energy: -179.474 where: short stacking energy: -76.230 Base-Backbone interact. energy: -0.005 local terms energy: -75.526475 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -10.258 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 10.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -239.686947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.686947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.034899 (E_RNA) where: Base-Base interactions energy: -176.604 where: short stacking energy: -78.105 Base-Backbone interact. energy: 0.302 local terms energy: -71.732589 where: bonds (distance) C4'-P energy: -4.705 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -214.693713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.693713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.004249 (E_RNA) where: Base-Base interactions energy: -159.756 where: short stacking energy: -61.053 Base-Backbone interact. energy: -0.084 local terms energy: -64.164523 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -223.602974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.602974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.554744 (E_RNA) where: Base-Base interactions energy: -155.784 where: short stacking energy: -65.683 Base-Backbone interact. energy: -0.126 local terms energy: -76.644703 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -279.697620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.697620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.462894 (E_RNA) where: Base-Base interactions energy: -205.868 where: short stacking energy: -84.944 Base-Backbone interact. energy: -0.080 local terms energy: -82.515395 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 8.765 (S_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: 224 Temperature: 0.950000 Total energy: -266.573975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.573975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.700591 (E_RNA) where: Base-Base interactions energy: -193.511 where: short stacking energy: -80.468 Base-Backbone interact. energy: -0.002 local terms energy: -81.187942 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -280.841349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.841349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.064931 (E_RNA) where: Base-Base interactions energy: -208.505 where: short stacking energy: -80.326 Base-Backbone interact. energy: -0.423 local terms energy: -82.136824 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 10.224 (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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -256.122308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.122308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.422239 (E_RNA) where: Base-Base interactions energy: -180.935 where: short stacking energy: -75.784 Base-Backbone interact. energy: -0.050 local terms energy: -84.436706 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -12.230 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 9.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -246.008764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.008764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.781800 (E_RNA) where: Base-Base interactions energy: -175.984 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.008 local terms energy: -80.789878 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -250.811332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.811332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.733557 (E_RNA) where: Base-Base interactions energy: -172.957 where: short stacking energy: -74.387 Base-Backbone interact. energy: -0.018 local terms energy: -86.758660 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -238.704477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.704477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.857233 (E_RNA) where: Base-Base interactions energy: -174.041 where: short stacking energy: -71.577 Base-Backbone interact. energy: -0.045 local terms energy: -73.771641 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -232.605270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.605270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.676608 (E_RNA) where: Base-Base interactions energy: -166.539 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.003 local terms energy: -75.134515 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 9.071 (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: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -237.080192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.080192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.291430 (E_RNA) where: Base-Base interactions energy: -175.480 where: short stacking energy: -72.486 Base-Backbone interact. energy: -0.378 local terms energy: -71.433652 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 10.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -220.852872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.852872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.828621 (E_RNA) where: Base-Base interactions energy: -163.113 where: short stacking energy: -72.992 Base-Backbone interact. energy: -0.086 local terms energy: -66.629341 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. 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: -285.162505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.162505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.743789 (E_RNA) where: Base-Base interactions energy: -202.540 where: short stacking energy: -82.274 Base-Backbone interact. energy: -0.002 local terms energy: -91.201933 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 8.581 (S_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: 225 Temperature: 0.950000 Total energy: -280.920182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.920182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.001485 (E_RNA) where: Base-Base interactions energy: -205.103 where: short stacking energy: -82.149 Base-Backbone interact. energy: -0.040 local terms energy: -85.857972 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 10.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -266.173584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.173584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.472610 (E_RNA) where: Base-Base interactions energy: -183.905 where: short stacking energy: -79.998 Base-Backbone interact. energy: -0.011 local terms energy: -91.556777 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 9.299 (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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -260.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.017148 (E_RNA) where: Base-Base interactions energy: -188.726 where: short stacking energy: -81.329 Base-Backbone interact. energy: -0.347 local terms energy: -79.944812 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 8.540 (S_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: 225 Temperature: 1.100000 Total energy: -257.295123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.295123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.021875 (E_RNA) where: Base-Base interactions energy: -199.629 where: short stacking energy: -84.928 Base-Backbone interact. energy: -0.011 local terms energy: -66.382254 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 8.727 (S_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: 225 Temperature: 1.150000 Total energy: -257.888060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.888060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.705643 (E_RNA) where: Base-Base interactions energy: -178.978 where: short stacking energy: -81.767 Base-Backbone interact. energy: 0.079 local terms energy: -88.807287 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 9.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -235.197107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.197107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.253699 (E_RNA) where: Base-Base interactions energy: -170.623 where: short stacking energy: -70.651 Base-Backbone interact. energy: -0.528 local terms energy: -75.102659 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 11.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -243.691082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.691082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.591394 (E_RNA) where: Base-Base interactions energy: -179.910 where: short stacking energy: -75.613 Base-Backbone interact. energy: -1.205 local terms energy: -72.477059 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -237.338748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.338748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.466770 (E_RNA) where: Base-Base interactions energy: -170.488 where: short stacking energy: -76.054 Base-Backbone interact. energy: 0.457 local terms energy: -76.436280 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -214.758790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.758790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.796267 (E_RNA) where: Base-Base interactions energy: -156.132 where: short stacking energy: -51.690 Base-Backbone interact. energy: -1.040 local terms energy: -67.624383 where: bonds (distance) C4'-P energy: -7.810 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -287.991404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.991404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.690340 (E_RNA) where: Base-Base interactions energy: -212.530 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.103 local terms energy: -85.057934 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 9.699 (S_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: -277.585451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.585451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.741790 (E_RNA) where: Base-Base interactions energy: -200.861 where: short stacking energy: -81.409 Base-Backbone interact. energy: -0.000 local terms energy: -85.880090 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -260.724356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.724356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.612489 (E_RNA) where: Base-Base interactions energy: -180.833 where: short stacking energy: -77.720 Base-Backbone interact. energy: -0.013 local terms energy: -89.766714 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 9.888 (S_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: 226 Temperature: 1.050000 Total energy: -256.837804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.837804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.985908 (E_RNA) where: Base-Base interactions energy: -186.160 where: short stacking energy: -79.599 Base-Backbone interact. energy: -0.433 local terms energy: -79.393159 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -259.672877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.672877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.209125 (E_RNA) where: Base-Base interactions energy: -179.042 where: short stacking energy: -79.332 Base-Backbone interact. energy: -0.004 local terms energy: -91.162930 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 10.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -248.892920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.892920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.120433 (E_RNA) where: Base-Base interactions energy: -173.755 where: short stacking energy: -77.460 Base-Backbone interact. energy: -0.438 local terms energy: -85.926917 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 11.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -243.660909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.660909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.384353 (E_RNA) where: Base-Base interactions energy: -173.486 where: short stacking energy: -75.312 Base-Backbone interact. energy: -0.027 local terms energy: -78.871045 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -231.808220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.808220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.236986 (E_RNA) where: Base-Base interactions energy: -164.979 where: short stacking energy: -67.739 Base-Backbone interact. energy: 0.711 local terms energy: -77.968153 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 10.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -225.241202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.241202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.611069 (E_RNA) where: Base-Base interactions energy: -161.623 where: short stacking energy: -72.793 Base-Backbone interact. energy: -0.304 local terms energy: -72.684744 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -232.940167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.940167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.391918 (E_RNA) where: Base-Base interactions energy: -175.445 where: short stacking energy: -71.240 Base-Backbone interact. energy: -0.915 local terms energy: -66.032485 where: bonds (distance) C4'-P energy: -6.880 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 9.452 (S_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: 227 Temperature: 0.900000 Total energy: -290.762120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.762120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.866112 (E_RNA) where: Base-Base interactions energy: -211.678 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.001 local terms energy: -88.187511 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 9.104 (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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -266.256313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.256313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.993539 (E_RNA) where: Base-Base interactions energy: -191.123 where: short stacking energy: -82.284 Base-Backbone interact. energy: 0.221 local terms energy: -85.091625 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 9.737 (S_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: 227 Temperature: 1.000000 Total energy: -261.360908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.360908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.624667 (E_RNA) where: Base-Base interactions energy: -178.928 where: short stacking energy: -78.710 Base-Backbone interact. energy: -0.000 local terms energy: -91.696252 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -255.522089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.522089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.922276 (E_RNA) where: Base-Base interactions energy: -183.319 where: short stacking energy: -76.786 Base-Backbone interact. energy: 2.075 local terms energy: -83.678248 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -249.957322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.957322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.895797 (E_RNA) where: Base-Base interactions energy: -170.190 where: short stacking energy: -82.242 Base-Backbone interact. energy: -0.074 local terms energy: -91.632530 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 11.938 (S_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: 227 Temperature: 1.150000 Total energy: -254.333017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.333017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.673154 (E_RNA) where: Base-Base interactions energy: -181.179 where: short stacking energy: -78.036 Base-Backbone interact. energy: -0.110 local terms energy: -82.384019 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -249.128398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.128398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.730313 (E_RNA) where: Base-Base interactions energy: -174.698 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.003 local terms energy: -83.028855 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -232.536401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.536401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.842348 (E_RNA) where: Base-Base interactions energy: -161.361 where: short stacking energy: -70.552 Base-Backbone interact. energy: -0.002 local terms energy: -80.480210 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -9.639 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 9.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -223.035353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.035353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.134300 (E_RNA) where: Base-Base interactions energy: -156.376 where: short stacking energy: -67.564 Base-Backbone interact. energy: -0.143 local terms energy: -76.615022 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 10.099 (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: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -215.180447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.180447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.219344 (E_RNA) where: Base-Base interactions energy: -162.233 where: short stacking energy: -60.347 Base-Backbone interact. energy: -0.081 local terms energy: -62.906046 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 10.039 (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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -284.821839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.821839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.400561 (E_RNA) where: Base-Base interactions energy: -208.119 where: short stacking energy: -85.331 Base-Backbone interact. energy: -0.062 local terms energy: -87.219495 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 10.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -265.719638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.719638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.480403 (E_RNA) where: Base-Base interactions energy: -184.370 where: short stacking energy: -76.960 Base-Backbone interact. energy: 0.040 local terms energy: -90.150037 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -262.822972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.822972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.202598 (E_RNA) where: Base-Base interactions energy: -183.894 where: short stacking energy: -79.778 Base-Backbone interact. energy: -0.025 local terms energy: -88.283860 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -264.150825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.150825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.196306 (E_RNA) where: Base-Base interactions energy: -190.522 where: short stacking energy: -80.567 Base-Backbone interact. energy: -0.001 local terms energy: -82.673961 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 9.045 (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: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -251.842097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.842097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.487640 (E_RNA) where: Base-Base interactions energy: -180.047 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.004 local terms energy: -81.437284 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -233.040861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.040861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.423464 (E_RNA) where: Base-Base interactions energy: -168.216 where: short stacking energy: -83.546 Base-Backbone interact. energy: -0.004 local terms energy: -76.203931 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 11.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -257.746848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.746848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.596888 (E_RNA) where: Base-Base interactions energy: -186.422 where: short stacking energy: -80.112 Base-Backbone interact. energy: -0.095 local terms energy: -80.079566 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -238.250233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.250233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.659407 (E_RNA) where: Base-Base interactions energy: -168.041 where: short stacking energy: -70.756 Base-Backbone interact. energy: -0.004 local terms energy: -78.614956 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -216.151816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.151816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.971620 (E_RNA) where: Base-Base interactions energy: -149.005 where: short stacking energy: -64.232 Base-Backbone interact. energy: -0.009 local terms energy: -75.958105 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 8.820 (S_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: 228 Temperature: 1.350000 Total energy: -174.395597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.395597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.102684 (E_RNA) where: Base-Base interactions energy: -111.412 where: short stacking energy: -46.129 Base-Backbone interact. energy: -0.886 local terms energy: -72.805049 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 10.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -288.232373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.232373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.518456 (E_RNA) where: Base-Base interactions energy: -212.326 where: short stacking energy: -91.332 Base-Backbone interact. energy: -0.006 local terms energy: -86.187306 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 10.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -274.570162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.570162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.797764 (E_RNA) where: Base-Base interactions energy: -187.690 where: short stacking energy: -80.413 Base-Backbone interact. energy: -0.000 local terms energy: -97.107611 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 10.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -260.156434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.156434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.635211 (E_RNA) where: Base-Base interactions energy: -183.565 where: short stacking energy: -74.276 Base-Backbone interact. energy: -0.017 local terms energy: -87.053879 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 10.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -267.942725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.942725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.666849 (E_RNA) where: Base-Base interactions energy: -201.496 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.660 local terms energy: -78.510469 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -3.619 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 12.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -244.640064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.640064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.072559 (E_RNA) where: Base-Base interactions energy: -166.998 where: short stacking energy: -82.422 Base-Backbone interact. energy: -0.028 local terms energy: -88.047025 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -245.756566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.756566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.240174 (E_RNA) where: Base-Base interactions energy: -179.741 where: short stacking energy: -87.921 Base-Backbone interact. energy: -0.001 local terms energy: -75.498738 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -245.471043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.471043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.645614 (E_RNA) where: Base-Base interactions energy: -177.736 where: short stacking energy: -76.216 Base-Backbone interact. energy: -0.002 local terms energy: -77.908280 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 10.175 (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: 229 Temperature: 1.250000 Total energy: -243.994174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.994174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.722459 (E_RNA) where: Base-Base interactions energy: -172.731 where: short stacking energy: -72.354 Base-Backbone interact. energy: -0.009 local terms energy: -81.981738 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 10.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -226.126154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.126154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.166447 (E_RNA) where: Base-Base interactions energy: -158.613 where: short stacking energy: -60.409 Base-Backbone interact. energy: -0.280 local terms energy: -76.273502 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 9.040 (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: 229 Temperature: 1.350000 Total energy: -180.339443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.339443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.056223 (E_RNA) where: Base-Base interactions energy: -117.519 where: short stacking energy: -60.244 Base-Backbone interact. energy: -0.017 local terms energy: -75.519369 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 12.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -289.373104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.373104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.575208 (E_RNA) where: Base-Base interactions energy: -206.887 where: short stacking energy: -83.755 Base-Backbone interact. energy: -0.317 local terms energy: -91.370745 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 9.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -263.025101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.025101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.691518 (E_RNA) where: Base-Base interactions energy: -187.061 where: short stacking energy: -79.638 Base-Backbone interact. energy: -0.009 local terms energy: -85.621075 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 9.666 (S_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: -259.600083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.600083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.177021 (E_RNA) where: Base-Base interactions energy: -181.600 where: short stacking energy: -83.284 Base-Backbone interact. energy: -0.091 local terms energy: -88.486410 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -255.572642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.572642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.801110 (E_RNA) where: Base-Base interactions energy: -177.974 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.063 local terms energy: -86.763574 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 9.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -256.270663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.270663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.496906 (E_RNA) where: Base-Base interactions energy: -180.408 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.017 local terms energy: -86.071632 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 10.226 (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: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -250.872172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.872172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.047949 (E_RNA) where: Base-Base interactions energy: -175.573 where: short stacking energy: -74.987 Base-Backbone interact. energy: -0.006 local terms energy: -84.469247 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 9.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -249.716962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.716962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.589762 (E_RNA) where: Base-Base interactions energy: -176.720 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.013 local terms energy: -82.856612 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 9.873 (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: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -237.395157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.395157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.218295 (E_RNA) where: Base-Base interactions energy: -175.849 where: short stacking energy: -78.403 Base-Backbone interact. energy: -0.064 local terms energy: -71.305111 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -234.803130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.803130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.692567 (E_RNA) where: Base-Base interactions energy: -164.209 where: short stacking energy: -71.673 Base-Backbone interact. energy: -0.611 local terms energy: -79.872906 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -180.128159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.128159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.825796 (E_RNA) where: Base-Base interactions energy: -131.304 where: short stacking energy: -51.295 Base-Backbone interact. energy: 2.732 local terms energy: -63.254442 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -10.572 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 11.698 (S_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: 231 Temperature: 0.900000 Total energy: -289.593861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.593861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.473681 (E_RNA) where: Base-Base interactions energy: -207.761 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.019 local terms energy: -91.693447 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 9.880 (S_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: 231 Temperature: 0.950000 Total energy: -273.049093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.049093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.630936 (E_RNA) where: Base-Base interactions energy: -196.532 where: short stacking energy: -84.414 Base-Backbone interact. energy: -0.000 local terms energy: -86.098739 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -257.144974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.144974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.704466 (E_RNA) where: Base-Base interactions energy: -181.541 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.090 local terms energy: -85.073849 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -270.597155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.597155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.617502 (E_RNA) where: Base-Base interactions energy: -198.958 where: short stacking energy: -84.160 Base-Backbone interact. energy: -0.005 local terms energy: -80.654372 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -250.263568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.263568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.658360 (E_RNA) where: Base-Base interactions energy: -178.887 where: short stacking energy: -78.369 Base-Backbone interact. energy: -0.000 local terms energy: -80.770710 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -256.686589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.686589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.689100 (E_RNA) where: Base-Base interactions energy: -184.678 where: short stacking energy: -72.807 Base-Backbone interact. energy: -0.004 local terms energy: -82.006833 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 10.003 (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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -250.119114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.119114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.613433 (E_RNA) where: Base-Base interactions energy: -172.363 where: short stacking energy: -80.089 Base-Backbone interact. energy: -0.009 local terms energy: -86.240807 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -229.731487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.731487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.469305 (E_RNA) where: Base-Base interactions energy: -165.314 where: short stacking energy: -71.293 Base-Backbone interact. energy: -0.311 local terms energy: -74.844801 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 10.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -229.888415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.888415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.627581 (E_RNA) where: Base-Base interactions energy: -163.451 where: short stacking energy: -68.709 Base-Backbone interact. energy: -0.724 local terms energy: -77.452794 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 11.739 (S_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: 231 Temperature: 1.350000 Total energy: -197.143726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.143726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.810069 (E_RNA) where: Base-Base interactions energy: -140.796 where: short stacking energy: -66.384 Base-Backbone interact. energy: -0.382 local terms energy: -67.632218 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -9.266 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 11.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -281.077879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.077879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.075311 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -82.749 Base-Backbone interact. energy: -0.172 local terms energy: -86.237202 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 9.997 (S_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: 232 Temperature: 0.950000 Total energy: -264.143607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.143607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.001514 (E_RNA) where: Base-Base interactions energy: -185.249 where: short stacking energy: -75.527 Base-Backbone interact. energy: -0.100 local terms energy: -88.652074 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 9.858 (S_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: -265.880824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.880824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.996265 (E_RNA) where: Base-Base interactions energy: -184.945 where: short stacking energy: -77.880 Base-Backbone interact. energy: -0.110 local terms energy: -90.941880 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 10.115 (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: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -265.099956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.099956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.893742 (E_RNA) where: Base-Base interactions energy: -179.591 where: short stacking energy: -76.324 Base-Backbone interact. energy: -0.053 local terms energy: -94.249718 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 8.794 (S_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: 232 Temperature: 1.100000 Total energy: -249.458909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.458909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.086717 (E_RNA) where: Base-Base interactions energy: -172.464 where: short stacking energy: -72.462 Base-Backbone interact. energy: 2.721 local terms energy: -88.344346 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -247.308550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.308550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.169334 (E_RNA) where: Base-Base interactions energy: -176.162 where: short stacking energy: -69.889 Base-Backbone interact. energy: 0.311 local terms energy: -79.318587 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -214.932328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.932328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.666346 (E_RNA) where: Base-Base interactions energy: -153.332 where: short stacking energy: -61.119 Base-Backbone interact. energy: 0.946 local terms energy: -73.280264 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 10.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -227.147662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.147662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.580883 (E_RNA) where: Base-Base interactions energy: -168.071 where: short stacking energy: -75.509 Base-Backbone interact. energy: -0.100 local terms energy: -68.410071 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -8.018 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -228.439627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.439627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.264033 (E_RNA) where: Base-Base interactions energy: -151.683 where: short stacking energy: -59.389 Base-Backbone interact. energy: -0.098 local terms energy: -85.483249 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 8.824 (S_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: -187.778151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.778151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.030538 (E_RNA) where: Base-Base interactions energy: -128.369 where: short stacking energy: -57.105 Base-Backbone interact. energy: -0.170 local terms energy: -68.491252 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -290.694765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.694765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.523307 (E_RNA) where: Base-Base interactions energy: -209.810 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.001 local terms energy: -90.712286 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -264.138252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.138252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.307593 (E_RNA) where: Base-Base interactions energy: -185.280 where: short stacking energy: -84.412 Base-Backbone interact. energy: -0.576 local terms energy: -87.451787 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 9.169 (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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -259.700001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.700001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.639161 (E_RNA) where: Base-Base interactions energy: -183.123 where: short stacking energy: -79.936 Base-Backbone interact. energy: -0.005 local terms energy: -86.510666 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 9.939 (S_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: 233 Temperature: 1.050000 Total energy: -249.589375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.589375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.952942 (E_RNA) where: Base-Base interactions energy: -179.880 where: short stacking energy: -84.102 Base-Backbone interact. energy: -0.206 local terms energy: -79.867216 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -254.010971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.010971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.156685 (E_RNA) where: Base-Base interactions energy: -187.113 where: short stacking energy: -74.730 Base-Backbone interact. energy: -0.001 local terms energy: -76.042643 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -8.325 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 9.146 (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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -229.313883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.313883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.336102 (E_RNA) where: Base-Base interactions energy: -155.898 where: short stacking energy: -73.052 Base-Backbone interact. energy: -0.001 local terms energy: -82.437331 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 9.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -235.073995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.073995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.113531 (E_RNA) where: Base-Base interactions energy: -162.684 where: short stacking energy: -76.712 Base-Backbone interact. energy: -0.755 local terms energy: -81.674737 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 10.040 (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: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -233.060919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.060919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.316042 (E_RNA) where: Base-Base interactions energy: -166.097 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.007 local terms energy: -76.211959 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -237.963624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.963624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.550760 (E_RNA) where: Base-Base interactions energy: -163.768 where: short stacking energy: -72.921 Base-Backbone interact. energy: -0.063 local terms energy: -83.719682 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -176.071614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.071614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.793754 (E_RNA) where: Base-Base interactions energy: -115.027 where: short stacking energy: -46.558 Base-Backbone interact. energy: -0.199 local terms energy: -67.568359 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -270.936894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.936894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.001164 (E_RNA) where: Base-Base interactions energy: -193.618 where: short stacking energy: -85.375 Base-Backbone interact. energy: -0.002 local terms energy: -86.381353 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -262.401964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.401964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.145370 (E_RNA) where: Base-Base interactions energy: -180.801 where: short stacking energy: -82.683 Base-Backbone interact. energy: 0.445 local terms energy: -90.789607 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 8.743 (S_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: -271.535887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.535887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.525678 (E_RNA) where: Base-Base interactions energy: -194.104 where: short stacking energy: -82.441 Base-Backbone interact. energy: -0.000 local terms energy: -86.421348 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 8.990 (S_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: 234 Temperature: 1.050000 Total energy: -257.618496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.618496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.660326 (E_RNA) where: Base-Base interactions energy: -179.916 where: short stacking energy: -79.278 Base-Backbone interact. energy: -1.221 local terms energy: -89.523818 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 13.042 (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: 234 Temperature: 1.100000 Total energy: -250.753316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.753316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.662008 (E_RNA) where: Base-Base interactions energy: -183.719 where: short stacking energy: -81.160 Base-Backbone interact. energy: -0.002 local terms energy: -75.941129 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -224.260574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.260574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.991762 (E_RNA) where: Base-Base interactions energy: -155.443 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.000 local terms energy: -78.548940 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 9.731 (S_DIST_RNA) chem. 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: -241.170814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.170814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.138934 (E_RNA) where: Base-Base interactions energy: -169.792 where: short stacking energy: -74.519 Base-Backbone interact. energy: -1.258 local terms energy: -80.088598 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 9.968 (S_DIST_RNA) chem. 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: -227.552634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.552634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.588779 (E_RNA) where: Base-Base interactions energy: -163.083 where: short stacking energy: -73.003 Base-Backbone interact. energy: -0.259 local terms energy: -76.246982 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -10.771 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 12.036 (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: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -232.125191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.125191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.017327 (E_RNA) where: Base-Base interactions energy: -164.770 where: short stacking energy: -75.484 Base-Backbone interact. energy: -0.003 local terms energy: -77.243834 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 9.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -162.133133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.133133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.463991 (E_RNA) where: Base-Base interactions energy: -109.160 where: short stacking energy: -46.030 Base-Backbone interact. energy: -0.150 local terms energy: -63.153600 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 10.331 (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: 235 Temperature: 0.900000 Total energy: -276.403403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.403403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.374943 (E_RNA) where: Base-Base interactions energy: -187.956 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.000 local terms energy: -97.418684 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 8.972 (S_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: -268.201255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.201255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.198447 (E_RNA) where: Base-Base interactions energy: -187.416 where: short stacking energy: -87.702 Base-Backbone interact. energy: -0.000 local terms energy: -90.782487 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 9.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -262.926255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.926255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.042722 (E_RNA) where: Base-Base interactions energy: -186.743 where: short stacking energy: -81.384 Base-Backbone interact. energy: -0.000 local terms energy: -85.299818 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -258.524960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.524960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.247131 (E_RNA) where: Base-Base interactions energy: -191.664 where: short stacking energy: -77.446 Base-Backbone interact. energy: -0.008 local terms energy: -77.574876 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -247.103349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.103349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.926223 (E_RNA) where: Base-Base interactions energy: -181.324 where: short stacking energy: -73.322 Base-Backbone interact. energy: -0.100 local terms energy: -74.501465 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -240.071957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.071957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.862238 (E_RNA) where: Base-Base interactions energy: -179.659 where: short stacking energy: -79.825 Base-Backbone interact. energy: -0.111 local terms energy: -70.092246 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 9.790 (S_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: 235 Temperature: 1.200000 Total energy: -224.113014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.113014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.901287 (E_RNA) where: Base-Base interactions energy: -149.954 where: short stacking energy: -65.685 Base-Backbone interact. energy: -0.062 local terms energy: -83.885885 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -239.787008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.787008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.017372 (E_RNA) where: Base-Base interactions energy: -175.071 where: short stacking energy: -71.976 Base-Backbone interact. energy: -0.001 local terms energy: -73.945303 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -1.628 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -245.409673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.409673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.953893 (E_RNA) where: Base-Base interactions energy: -180.963 where: short stacking energy: -75.666 Base-Backbone interact. energy: -0.005 local terms energy: -74.985434 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 10.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -183.137027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.137027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.072274 (E_RNA) where: Base-Base interactions energy: -134.927 where: short stacking energy: -58.269 Base-Backbone interact. energy: 0.582 local terms energy: -59.727572 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -8.244 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. 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: -271.958344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.958344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.238753 (E_RNA) where: Base-Base interactions energy: -194.848 where: short stacking energy: -86.381 Base-Backbone interact. energy: -0.000 local terms energy: -86.390610 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 9.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -268.215864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.215864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.696000 (E_RNA) where: Base-Base interactions energy: -188.947 where: short stacking energy: -81.443 Base-Backbone interact. energy: 0.894 local terms energy: -89.642866 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 9.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -259.905555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.905555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.656605 (E_RNA) where: Base-Base interactions energy: -180.038 where: short stacking energy: -76.676 Base-Backbone interact. energy: -0.002 local terms energy: -89.615969 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 9.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -253.746204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.746204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.818738 (E_RNA) where: Base-Base interactions energy: -177.919 where: short stacking energy: -78.013 Base-Backbone interact. energy: -0.034 local terms energy: -83.865539 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 8.073 (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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -237.981476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.981476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.760506 (E_RNA) where: Base-Base interactions energy: -171.638 where: short stacking energy: -75.353 Base-Backbone interact. energy: 0.136 local terms energy: -75.258796 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -250.841932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.841932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.904766 (E_RNA) where: Base-Base interactions energy: -175.548 where: short stacking energy: -69.917 Base-Backbone interact. energy: -0.004 local terms energy: -84.352316 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -245.903063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.903063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.755705 (E_RNA) where: Base-Base interactions energy: -175.925 where: short stacking energy: -72.025 Base-Backbone interact. energy: -0.465 local terms energy: -78.365783 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 8.853 (S_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: 236 Temperature: 1.250000 Total energy: -200.810114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.810114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.414436 (E_RNA) where: Base-Base interactions energy: -136.570 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.021 local terms energy: -74.823380 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 10.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -223.341345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.341345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.692024 (E_RNA) where: Base-Base interactions energy: -166.588 where: short stacking energy: -67.344 Base-Backbone interact. energy: -0.421 local terms energy: -67.683899 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -205.509425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.509425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.632761 (E_RNA) where: Base-Base interactions energy: -143.781 where: short stacking energy: -60.480 Base-Backbone interact. energy: -0.219 local terms energy: -72.633509 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 11.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -269.722523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.722523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.758018 (E_RNA) where: Base-Base interactions energy: -186.830 where: short stacking energy: -86.001 Base-Backbone interact. energy: -0.001 local terms energy: -91.927209 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 9.035 (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: 237 Temperature: 0.950000 Total energy: -265.418664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.418664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.311844 (E_RNA) where: Base-Base interactions energy: -193.041 where: short stacking energy: -78.072 Base-Backbone interact. energy: 0.520 local terms energy: -82.790937 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -275.932650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.932650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.466244 (E_RNA) where: Base-Base interactions energy: -201.872 where: short stacking energy: -83.710 Base-Backbone interact. energy: 0.007 local terms energy: -82.600917 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -253.674377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.674377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.465674 (E_RNA) where: Base-Base interactions energy: -184.142 where: short stacking energy: -72.835 Base-Backbone interact. energy: -0.036 local terms energy: -79.288025 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 9.791 (S_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: 237 Temperature: 1.100000 Total energy: -256.604382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.604382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.989996 (E_RNA) where: Base-Base interactions energy: -187.654 where: short stacking energy: -76.411 Base-Backbone interact. energy: 0.437 local terms energy: -77.772376 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -247.650142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.650142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.756321 (E_RNA) where: Base-Base interactions energy: -179.552 where: short stacking energy: -75.620 Base-Backbone interact. energy: 0.134 local terms energy: -77.338948 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -244.808228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.808228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.533686 (E_RNA) where: Base-Base interactions energy: -180.964 where: short stacking energy: -71.847 Base-Backbone interact. energy: -0.010 local terms energy: -73.559778 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. 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: -239.545743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.545743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.468493 (E_RNA) where: Base-Base interactions energy: -180.178 where: short stacking energy: -64.481 Base-Backbone interact. energy: -0.069 local terms energy: -68.221696 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -231.465307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.465307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.588318 (E_RNA) where: Base-Base interactions energy: -162.477 where: short stacking energy: -61.531 Base-Backbone interact. energy: -0.003 local terms energy: -77.108263 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -219.130771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.130771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.006863 (E_RNA) where: Base-Base interactions energy: -152.183 where: short stacking energy: -63.632 Base-Backbone interact. energy: -0.002 local terms energy: -75.822754 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -281.274355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.274355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.706405 (E_RNA) where: Base-Base interactions energy: -207.318 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.002 local terms energy: -84.386310 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -269.315467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.315467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.166382 (E_RNA) where: Base-Base interactions energy: -190.493 where: short stacking energy: -85.857 Base-Backbone interact. energy: -0.001 local terms energy: -88.671871 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 9.851 (S_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: 238 Temperature: 1.000000 Total energy: -268.228002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.228002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.710705 (E_RNA) where: Base-Base interactions energy: -192.338 where: short stacking energy: -77.702 Base-Backbone interact. energy: -0.059 local terms energy: -85.313624 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -257.340820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.340820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.642400 (E_RNA) where: Base-Base interactions energy: -178.284 where: short stacking energy: -81.088 Base-Backbone interact. energy: 1.170 local terms energy: -89.528115 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -252.812544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.812544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.815186 (E_RNA) where: Base-Base interactions energy: -178.312 where: short stacking energy: -74.404 Base-Backbone interact. energy: 0.846 local terms energy: -84.349978 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 9.003 (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: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -244.997149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.997149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.269440 (E_RNA) where: Base-Base interactions energy: -171.662 where: short stacking energy: -63.210 Base-Backbone interact. energy: -0.074 local terms energy: -81.533857 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -241.456156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.456156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.078630 (E_RNA) where: Base-Base interactions energy: -174.323 where: short stacking energy: -80.423 Base-Backbone interact. energy: 1.711 local terms energy: -77.466905 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -223.535509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.535509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.260004 (E_RNA) where: Base-Base interactions energy: -159.795 where: short stacking energy: -68.428 Base-Backbone interact. energy: -0.232 local terms energy: -73.232672 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -229.043448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.043448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.100826 (E_RNA) where: Base-Base interactions energy: -169.065 where: short stacking energy: -67.164 Base-Backbone interact. energy: -0.107 local terms energy: -68.928683 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -211.027547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.027547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.607689 (E_RNA) where: Base-Base interactions energy: -163.328 where: short stacking energy: -65.783 Base-Backbone interact. energy: 1.128 local terms energy: -58.407352 where: bonds (distance) C4'-P energy: -4.303 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -283.785926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.785926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.116901 (E_RNA) where: Base-Base interactions energy: -205.967 where: short stacking energy: -83.940 Base-Backbone interact. energy: -0.004 local terms energy: -87.145474 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -260.804093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.804093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.709779 (E_RNA) where: Base-Base interactions energy: -182.819 where: short stacking energy: -75.254 Base-Backbone interact. energy: -0.039 local terms energy: -85.851306 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 7.906 (S_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: 239 Temperature: 1.000000 Total energy: -267.641773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.641773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.603652 (E_RNA) where: Base-Base interactions energy: -197.676 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.004 local terms energy: -78.924111 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -255.217091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.217091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.714483 (E_RNA) where: Base-Base interactions energy: -184.077 where: short stacking energy: -76.798 Base-Backbone interact. energy: -0.001 local terms energy: -78.636692 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -257.897898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.897898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.459148 (E_RNA) where: Base-Base interactions energy: -186.001 where: short stacking energy: -82.534 Base-Backbone interact. energy: -0.000 local terms energy: -81.457813 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -249.283771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.283771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.671441 (E_RNA) where: Base-Base interactions energy: -180.478 where: short stacking energy: -69.176 Base-Backbone interact. energy: -0.001 local terms energy: -79.193084 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 10.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -240.697856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.697856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.382334 (E_RNA) where: Base-Base interactions energy: -170.123 where: short stacking energy: -76.563 Base-Backbone interact. energy: -0.004 local terms energy: -80.255787 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 9.684 (S_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: 239 Temperature: 1.250000 Total energy: -239.463700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.463700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.003132 (E_RNA) where: Base-Base interactions energy: -181.078 where: short stacking energy: -72.962 Base-Backbone interact. energy: -0.172 local terms energy: -65.752690 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -229.995854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.995854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.768126 (E_RNA) where: Base-Base interactions energy: -163.768 where: short stacking energy: -70.836 Base-Backbone interact. energy: -0.836 local terms energy: -77.164022 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 11.772 (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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -235.097900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.097900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.405978 (E_RNA) where: Base-Base interactions energy: -169.596 where: short stacking energy: -69.276 Base-Backbone interact. energy: -0.057 local terms energy: -73.752807 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -286.286850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.286850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.867560 (E_RNA) where: Base-Base interactions energy: -208.574 where: short stacking energy: -83.363 Base-Backbone interact. energy: -0.015 local terms energy: -86.278870 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 8.581 (S_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: -264.324974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.324974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.183648 (E_RNA) where: Base-Base interactions energy: -190.281 where: short stacking energy: -77.892 Base-Backbone interact. energy: -0.146 local terms energy: -84.756019 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 10.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -276.183758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.183758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.464602 (E_RNA) where: Base-Base interactions energy: -202.080 where: short stacking energy: -81.946 Base-Backbone interact. energy: -0.217 local terms energy: -83.168202 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -278.694457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.694457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.613855 (E_RNA) where: Base-Base interactions energy: -201.264 where: short stacking energy: -86.943 Base-Backbone interact. energy: -0.403 local terms energy: -86.946921 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 9.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -261.268654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.268654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.221698 (E_RNA) where: Base-Base interactions energy: -192.067 where: short stacking energy: -81.280 Base-Backbone interact. energy: -0.014 local terms energy: -79.140724 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 9.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -251.489541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.489541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.565633 (E_RNA) where: Base-Base interactions energy: -188.093 where: short stacking energy: -77.061 Base-Backbone interact. energy: -0.029 local terms energy: -74.443407 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 11.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -245.689209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.689209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.725203 (E_RNA) where: Base-Base interactions energy: -166.280 where: short stacking energy: -83.392 Base-Backbone interact. energy: -0.491 local terms energy: -88.953838 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 10.036 (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: 240 Temperature: 1.250000 Total energy: -229.652791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.652791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.173057 (E_RNA) where: Base-Base interactions energy: -166.603 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.011 local terms energy: -73.559007 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 10.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -217.427793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.427793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.122674 (E_RNA) where: Base-Base interactions energy: -164.050 where: short stacking energy: -64.492 Base-Backbone interact. energy: -0.598 local terms energy: -62.475044 where: bonds (distance) C4'-P energy: -5.628 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 9.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -201.160751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.160751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.784843 (E_RNA) where: Base-Base interactions energy: -139.903 where: short stacking energy: -61.110 Base-Backbone interact. energy: 2.038 local terms energy: -72.920039 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 9.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -286.930081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.930081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.103046 (E_RNA) where: Base-Base interactions energy: -204.730 where: short stacking energy: -85.247 Base-Backbone interact. energy: -0.002 local terms energy: -91.370769 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -284.041411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.041411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.628227 (E_RNA) where: Base-Base interactions energy: -209.093 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.000 local terms energy: -84.535322 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -260.775632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.775632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.518260 (E_RNA) where: Base-Base interactions energy: -179.109 where: short stacking energy: -74.588 Base-Backbone interact. energy: -0.000 local terms energy: -90.409017 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 8.743 (S_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: 241 Temperature: 1.050000 Total energy: -266.806733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.806733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.585671 (E_RNA) where: Base-Base interactions energy: -190.272 where: short stacking energy: -79.688 Base-Backbone interact. energy: 0.053 local terms energy: -84.366780 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -261.252647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.252647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.228245 (E_RNA) where: Base-Base interactions energy: -192.562 where: short stacking energy: -77.984 Base-Backbone interact. energy: -0.007 local terms energy: -80.659531 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 11.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -259.688804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.688804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.372107 (E_RNA) where: Base-Base interactions energy: -190.204 where: short stacking energy: -83.636 Base-Backbone interact. energy: -0.032 local terms energy: -80.136476 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 10.683 (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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -242.844246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.844246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.194667 (E_RNA) where: Base-Base interactions energy: -173.925 where: short stacking energy: -77.029 Base-Backbone interact. energy: 0.093 local terms energy: -76.363487 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -240.102132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.102132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.296767 (E_RNA) where: Base-Base interactions energy: -179.329 where: short stacking energy: -75.198 Base-Backbone interact. energy: -0.112 local terms energy: -71.855356 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 11.195 (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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -234.745879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.745879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.593249 (E_RNA) where: Base-Base interactions energy: -164.141 where: short stacking energy: -70.054 Base-Backbone interact. energy: -0.001 local terms energy: -80.450819 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 9.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -214.455495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.455495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.610651 (E_RNA) where: Base-Base interactions energy: -163.282 where: short stacking energy: -67.640 Base-Backbone interact. energy: -0.167 local terms energy: -61.162010 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -2.941 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 10.155 (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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -286.901486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.901486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.925413 (E_RNA) where: Base-Base interactions energy: -206.665 where: short stacking energy: -88.229 Base-Backbone interact. energy: -0.414 local terms energy: -89.846868 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 10.024 (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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -287.268191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.268191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.554770 (E_RNA) where: Base-Base interactions energy: -208.551 where: short stacking energy: -90.030 Base-Backbone interact. energy: -0.005 local terms energy: -87.998824 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -264.457321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.457321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.783601 (E_RNA) where: Base-Base interactions energy: -189.940 where: short stacking energy: -75.684 Base-Backbone interact. energy: -0.009 local terms energy: -83.834707 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 9.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -260.566470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.566470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.754614 (E_RNA) where: Base-Base interactions energy: -176.440 where: short stacking energy: -74.045 Base-Backbone interact. energy: -0.280 local terms energy: -93.034522 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -260.073109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.073109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.730982 (E_RNA) where: Base-Base interactions energy: -182.312 where: short stacking energy: -79.541 Base-Backbone interact. energy: -0.249 local terms energy: -87.170617 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 9.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -250.478531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.478531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.995694 (E_RNA) where: Base-Base interactions energy: -175.374 where: short stacking energy: -74.086 Base-Backbone interact. energy: -0.030 local terms energy: -84.591832 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -25.634 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -234.537307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.537307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.824865 (E_RNA) where: Base-Base interactions energy: -169.464 where: short stacking energy: -60.590 Base-Backbone interact. energy: -0.981 local terms energy: -74.379440 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 10.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -249.358713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.358713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.025352 (E_RNA) where: Base-Base interactions energy: -179.034 where: short stacking energy: -77.199 Base-Backbone interact. energy: -0.013 local terms energy: -79.978242 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 9.667 (S_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: -243.573137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.573137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.328756 (E_RNA) where: Base-Base interactions energy: -169.430 where: short stacking energy: -73.595 Base-Backbone interact. energy: -0.123 local terms energy: -82.776184 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 8.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -203.219723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.219723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.084687 (E_RNA) where: Base-Base interactions energy: -141.720 where: short stacking energy: -58.310 Base-Backbone interact. energy: -0.003 local terms energy: -72.361335 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -17.478 Dist. restrs. and SS energy: 10.865 (S_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: 243 Temperature: 0.900000 Total energy: -287.943936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.943936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.091261 (E_RNA) where: Base-Base interactions energy: -206.359 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.667 local terms energy: -90.065520 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 9.147 (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: 243 Temperature: 0.950000 Total energy: -268.520734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.520734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.015657 (E_RNA) where: Base-Base interactions energy: -186.113 where: short stacking energy: -75.407 Base-Backbone interact. energy: -0.015 local terms energy: -91.887662 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 9.495 (S_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: 243 Temperature: 1.000000 Total energy: -275.484548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.484548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.409668 (E_RNA) where: Base-Base interactions energy: -204.404 where: short stacking energy: -85.443 Base-Backbone interact. energy: -0.001 local terms energy: -80.004678 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 8.925 (S_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: 243 Temperature: 1.050000 Total energy: -257.840498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.840498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.321882 (E_RNA) where: Base-Base interactions energy: -181.786 where: short stacking energy: -70.324 Base-Backbone interact. energy: -0.490 local terms energy: -85.045794 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 9.481 (S_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: 243 Temperature: 1.100000 Total energy: -249.439918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.439918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.939574 (E_RNA) where: Base-Base interactions energy: -175.660 where: short stacking energy: -75.328 Base-Backbone interact. energy: -0.077 local terms energy: -83.201960 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -240.758568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.758568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.425793 (E_RNA) where: Base-Base interactions energy: -170.093 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.042 local terms energy: -79.290624 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -242.618852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.618852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.216496 (E_RNA) where: Base-Base interactions energy: -177.960 where: short stacking energy: -78.989 Base-Backbone interact. energy: -0.090 local terms energy: -74.166690 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -237.479990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.479990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.314740 (E_RNA) where: Base-Base interactions energy: -164.373 where: short stacking energy: -69.510 Base-Backbone interact. energy: -0.096 local terms energy: -80.845824 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. 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: -218.926632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.926632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.232092 (E_RNA) where: Base-Base interactions energy: -144.729 where: short stacking energy: -64.711 Base-Backbone interact. energy: -0.041 local terms energy: -83.461978 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 9.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -231.976702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.976702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.997333 (E_RNA) where: Base-Base interactions energy: -168.629 where: short stacking energy: -67.428 Base-Backbone interact. energy: -0.052 local terms energy: -72.316126 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -268.945300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.945300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.923901 (E_RNA) where: Base-Base interactions energy: -190.752 where: short stacking energy: -85.834 Base-Backbone interact. energy: -0.046 local terms energy: -88.125849 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 9.979 (S_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: 244 Temperature: 0.950000 Total energy: -280.608492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.608492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.000155 (E_RNA) where: Base-Base interactions energy: -207.692 where: short stacking energy: -91.200 Base-Backbone interact. energy: -0.693 local terms energy: -82.615264 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 10.392 (S_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: 244 Temperature: 1.000000 Total energy: -277.827562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.827562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.642618 (E_RNA) where: Base-Base interactions energy: -208.343 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.240 local terms energy: -78.059716 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 8.815 (S_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: 244 Temperature: 1.050000 Total energy: -259.727499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.727499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.434318 (E_RNA) where: Base-Base interactions energy: -193.369 where: short stacking energy: -78.739 Base-Backbone interact. energy: -0.003 local terms energy: -76.062904 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 9.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -250.387919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.387919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.694547 (E_RNA) where: Base-Base interactions energy: -172.848 where: short stacking energy: -70.975 Base-Backbone interact. energy: -0.593 local terms energy: -86.253834 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 9.307 (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: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -249.228986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.228986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.637690 (E_RNA) where: Base-Base interactions energy: -180.031 where: short stacking energy: -78.589 Base-Backbone interact. energy: -0.006 local terms energy: -78.599988 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -250.242715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.242715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.752184 (E_RNA) where: Base-Base interactions energy: -183.595 where: short stacking energy: -66.683 Base-Backbone interact. energy: -0.019 local terms energy: -76.138728 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -242.462813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.462813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.149553 (E_RNA) where: Base-Base interactions energy: -171.492 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.017 local terms energy: -80.640121 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 9.687 (S_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: 244 Temperature: 1.300000 Total energy: -214.753169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.753169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.063836 (E_RNA) where: Base-Base interactions energy: -153.150 where: short stacking energy: -60.741 Base-Backbone interact. energy: -0.104 local terms energy: -71.810463 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -215.571802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.571802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.262961 (E_RNA) where: Base-Base interactions energy: -164.120 where: short stacking energy: -69.362 Base-Backbone interact. energy: -0.194 local terms energy: -58.948994 where: bonds (distance) C4'-P energy: -0.789 bonds (distance) P-C4' energy: -7.751 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -279.482960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.482960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.730222 (E_RNA) where: Base-Base interactions energy: -197.409 where: short stacking energy: -84.005 Base-Backbone interact. energy: -0.012 local terms energy: -90.309450 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -284.404447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.404447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.525230 (E_RNA) where: Base-Base interactions energy: -210.434 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.211 local terms energy: -82.879372 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -258.891606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.891606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.987820 (E_RNA) where: Base-Base interactions energy: -177.331 where: short stacking energy: -71.803 Base-Backbone interact. energy: -0.092 local terms energy: -90.565173 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 9.096 (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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -255.223960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.223960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.733662 (E_RNA) where: Base-Base interactions energy: -178.049 where: short stacking energy: -71.866 Base-Backbone interact. energy: 0.548 local terms energy: -89.233015 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -255.651385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.651385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.755286 (E_RNA) where: Base-Base interactions energy: -177.639 where: short stacking energy: -75.795 Base-Backbone interact. energy: -0.092 local terms energy: -87.023880 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 9.104 (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: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -250.924798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.924798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.639724 (E_RNA) where: Base-Base interactions energy: -188.231 where: short stacking energy: -72.859 Base-Backbone interact. energy: -0.167 local terms energy: -73.241027 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -250.810926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.810926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.507764 (E_RNA) where: Base-Base interactions energy: -186.785 where: short stacking energy: -72.476 Base-Backbone interact. energy: -0.089 local terms energy: -72.633676 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -219.370594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.370594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.105523 (E_RNA) where: Base-Base interactions energy: -158.467 where: short stacking energy: -71.955 Base-Backbone interact. energy: -0.155 local terms energy: -69.483487 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -6.196 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -218.628137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.628137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.001413 (E_RNA) where: Base-Base interactions energy: -162.299 where: short stacking energy: -59.344 Base-Backbone interact. energy: -0.102 local terms energy: -64.600546 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -209.052381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.052381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.483045 (E_RNA) where: Base-Base interactions energy: -150.156 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.033 local terms energy: -72.293419 where: bonds (distance) C4'-P energy: -8.357 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 13.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -286.560132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.560132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.213417 (E_RNA) where: Base-Base interactions energy: -206.139 where: short stacking energy: -90.068 Base-Backbone interact. energy: -0.074 local terms energy: -90.000478 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -271.037303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.037303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.740206 (E_RNA) where: Base-Base interactions energy: -191.915 where: short stacking energy: -77.721 Base-Backbone interact. energy: -0.014 local terms energy: -87.811718 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 8.703 (S_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: 246 Temperature: 1.000000 Total energy: -264.073610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.073610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.069574 (E_RNA) where: Base-Base interactions energy: -182.451 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.528 local terms energy: -91.090560 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -257.209584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.209584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.140119 (E_RNA) where: Base-Base interactions energy: -185.353 where: short stacking energy: -79.204 Base-Backbone interact. energy: -0.522 local terms energy: -80.264956 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 8.931 (S_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: 246 Temperature: 1.100000 Total energy: -237.277337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.277337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.099227 (E_RNA) where: Base-Base interactions energy: -163.055 where: short stacking energy: -68.358 Base-Backbone interact. energy: 1.397 local terms energy: -84.441078 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -248.385015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.385015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.427209 (E_RNA) where: Base-Base interactions energy: -177.790 where: short stacking energy: -71.139 Base-Backbone interact. energy: -0.034 local terms energy: -79.602993 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -233.023467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.023467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.501671 (E_RNA) where: Base-Base interactions energy: -163.170 where: short stacking energy: -71.193 Base-Backbone interact. energy: -0.073 local terms energy: -78.258671 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 8.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -226.179398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.179398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.347839 (E_RNA) where: Base-Base interactions energy: -166.066 where: short stacking energy: -67.503 Base-Backbone interact. energy: -0.001 local terms energy: -69.280503 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 9.168 (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: 246 Temperature: 1.300000 Total energy: -240.314461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.314461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.102890 (E_RNA) where: Base-Base interactions energy: -170.614 where: short stacking energy: -66.984 Base-Backbone interact. energy: -0.036 local terms energy: -78.452936 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -195.237503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.237503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.135542 (E_RNA) where: Base-Base interactions energy: -131.672 where: short stacking energy: -59.015 Base-Backbone interact. energy: -0.006 local terms energy: -73.458098 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -286.280641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.280641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.840100 (E_RNA) where: Base-Base interactions energy: -209.528 where: short stacking energy: -93.539 Base-Backbone interact. energy: -0.022 local terms energy: -86.289758 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -263.729961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.729961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.562486 (E_RNA) where: Base-Base interactions energy: -178.662 where: short stacking energy: -80.493 Base-Backbone interact. energy: -0.006 local terms energy: -93.894694 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 8.833 (S_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: 247 Temperature: 1.000000 Total energy: -266.798281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.798281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.487212 (E_RNA) where: Base-Base interactions energy: -193.800 where: short stacking energy: -87.653 Base-Backbone interact. energy: -0.003 local terms energy: -82.683860 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 9.689 (S_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: -277.888142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.888142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.580064 (E_RNA) where: Base-Base interactions energy: -200.291 where: short stacking energy: -81.277 Base-Backbone interact. energy: -0.033 local terms energy: -86.255506 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -239.691712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.691712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.671100 (E_RNA) where: Base-Base interactions energy: -177.821 where: short stacking energy: -67.619 Base-Backbone interact. energy: -0.150 local terms energy: -72.699731 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 10.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -249.429752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.429752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.293058 (E_RNA) where: Base-Base interactions energy: -175.766 where: short stacking energy: -80.426 Base-Backbone interact. energy: -0.044 local terms energy: -82.482889 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -244.790805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.790805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577761 (E_RNA) where: Base-Base interactions energy: -176.297 where: short stacking energy: -75.069 Base-Backbone interact. energy: -0.203 local terms energy: -78.078495 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 9.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -240.502737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.502737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.702906 (E_RNA) where: Base-Base interactions energy: -172.043 where: short stacking energy: -71.232 Base-Backbone interact. energy: -0.002 local terms energy: -77.657917 where: bonds (distance) C4'-P energy: -9.141 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 9.200 (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: 247 Temperature: 1.300000 Total energy: -217.402443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.402443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.106357 (E_RNA) where: Base-Base interactions energy: -163.379 where: short stacking energy: -66.866 Base-Backbone interact. energy: -0.189 local terms energy: -63.538611 where: bonds (distance) C4'-P energy: -3.702 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 9.704 (S_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: 247 Temperature: 1.350000 Total energy: -207.116039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.116039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.127274 (E_RNA) where: Base-Base interactions energy: -147.316 where: short stacking energy: -53.170 Base-Backbone interact. energy: 2.020 local terms energy: -71.831541 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 10.011 (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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -283.734948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.734948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.921895 (E_RNA) where: Base-Base interactions energy: -206.350 where: short stacking energy: -83.312 Base-Backbone interact. energy: -0.255 local terms energy: -87.317427 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 10.187 (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: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -266.323399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.323399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.596521 (E_RNA) where: Base-Base interactions energy: -185.018 where: short stacking energy: -83.818 Base-Backbone interact. energy: -0.010 local terms energy: -90.568774 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 9.273 (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: 248 Temperature: 1.000000 Total energy: -252.908017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.908017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.740730 (E_RNA) where: Base-Base interactions energy: -175.938 where: short stacking energy: -80.332 Base-Backbone interact. energy: -0.075 local terms energy: -86.727841 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 9.833 (S_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: 248 Temperature: 1.050000 Total energy: -260.219269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.219269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.457119 (E_RNA) where: Base-Base interactions energy: -174.509 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.001 local terms energy: -95.947610 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -255.621718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.621718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.638992 (E_RNA) where: Base-Base interactions energy: -178.430 where: short stacking energy: -74.908 Base-Backbone interact. energy: -0.002 local terms energy: -87.207155 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -247.570160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.570160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.204326 (E_RNA) where: Base-Base interactions energy: -175.966 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.456 local terms energy: -80.783243 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 9.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -239.917296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.917296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.993314 (E_RNA) where: Base-Base interactions energy: -179.877 where: short stacking energy: -68.815 Base-Backbone interact. energy: -0.001 local terms energy: -70.114587 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 10.076 (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: 248 Temperature: 1.250000 Total energy: -236.603146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.603146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.808723 (E_RNA) where: Base-Base interactions energy: -168.611 where: short stacking energy: -70.937 Base-Backbone interact. energy: -0.554 local terms energy: -76.643850 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 9.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -237.680275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.680275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.745417 (E_RNA) where: Base-Base interactions energy: -179.605 where: short stacking energy: -76.950 Base-Backbone interact. energy: -0.014 local terms energy: -68.126114 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -3.249 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 10.065 (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: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -224.128323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.128323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.663313 (E_RNA) where: Base-Base interactions energy: -160.198 where: short stacking energy: -63.272 Base-Backbone interact. energy: -0.110 local terms energy: -75.355546 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 11.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -287.376297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.376297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.068768 (E_RNA) where: Base-Base interactions energy: -208.004 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.044 local terms energy: -90.020881 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 10.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -266.268377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.268377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.333940 (E_RNA) where: Base-Base interactions energy: -184.069 where: short stacking energy: -78.292 Base-Backbone interact. energy: -0.004 local terms energy: -91.260697 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -271.382767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.382767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.074549 (E_RNA) where: Base-Base interactions energy: -194.732 where: short stacking energy: -77.315 Base-Backbone interact. energy: -0.007 local terms energy: -85.335617 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -249.912415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.912415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.397763 (E_RNA) where: Base-Base interactions energy: -168.306 where: short stacking energy: -63.619 Base-Backbone interact. energy: -0.266 local terms energy: -89.825303 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -270.235407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.235407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.787940 (E_RNA) where: Base-Base interactions energy: -198.626 where: short stacking energy: -79.194 Base-Backbone interact. energy: -0.004 local terms energy: -81.157094 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 9.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -246.302073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.302073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.825871 (E_RNA) where: Base-Base interactions energy: -169.558 where: short stacking energy: -71.153 Base-Backbone interact. energy: -0.005 local terms energy: -86.263245 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 9.524 (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: 249 Temperature: 1.200000 Total energy: -231.152522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.152522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.243389 (E_RNA) where: Base-Base interactions energy: -160.626 where: short stacking energy: -77.010 Base-Backbone interact. energy: 0.172 local terms energy: -78.789657 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 8.091 (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: 249 Temperature: 1.250000 Total energy: -238.530209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.530209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.722879 (E_RNA) where: Base-Base interactions energy: -169.841 where: short stacking energy: -69.850 Base-Backbone interact. energy: -0.223 local terms energy: -79.658716 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 11.193 (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: 249 Temperature: 1.300000 Total energy: -205.774157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.774157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.193574 (E_RNA) where: Base-Base interactions energy: -149.956 where: short stacking energy: -67.480 Base-Backbone interact. energy: -0.529 local terms energy: -67.708636 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 12.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -220.190919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.190919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.989491 (E_RNA) where: Base-Base interactions energy: -157.887 where: short stacking energy: -68.010 Base-Backbone interact. energy: -0.040 local terms energy: -72.062052 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 9.799 (S_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: 250 Temperature: 0.900000 Total energy: -288.309052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.309052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.582365 (E_RNA) where: Base-Base interactions energy: -207.788 where: short stacking energy: -82.373 Base-Backbone interact. energy: -0.060 local terms energy: -90.734508 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 10.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -262.594897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.594897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.932508 (E_RNA) where: Base-Base interactions energy: -185.589 where: short stacking energy: -77.849 Base-Backbone interact. energy: -0.004 local terms energy: -87.339452 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 10.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -264.651802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.651802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.508886 (E_RNA) where: Base-Base interactions energy: -179.105 where: short stacking energy: -77.696 Base-Backbone interact. energy: -0.002 local terms energy: -94.402250 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 8.857 (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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -263.168202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.168202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.910891 (E_RNA) where: Base-Base interactions energy: -183.756 where: short stacking energy: -78.399 Base-Backbone interact. energy: -0.138 local terms energy: -89.016380 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 9.743 (S_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: 250 Temperature: 1.100000 Total energy: -255.070965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.070965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.964018 (E_RNA) where: Base-Base interactions energy: -177.783 where: short stacking energy: -76.297 Base-Backbone interact. energy: 0.196 local terms energy: -86.376750 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -251.182833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.182833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.406196 (E_RNA) where: Base-Base interactions energy: -171.685 where: short stacking energy: -79.272 Base-Backbone interact. energy: -0.000 local terms energy: -88.721277 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 9.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -242.706189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.706189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.876826 (E_RNA) where: Base-Base interactions energy: -175.612 where: short stacking energy: -78.590 Base-Backbone interact. energy: -0.258 local terms energy: -75.006869 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 8.171 (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: 250 Temperature: 1.250000 Total energy: -230.519365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.519365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.704516 (E_RNA) where: Base-Base interactions energy: -168.178 where: short stacking energy: -76.951 Base-Backbone interact. energy: -0.001 local terms energy: -72.525511 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -9.826 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 10.185 (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: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -223.092589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.092589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.227794 (E_RNA) where: Base-Base interactions energy: -160.987 where: short stacking energy: -61.105 Base-Backbone interact. energy: -0.237 local terms energy: -72.004541 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 10.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -218.508996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.508996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.519168 (E_RNA) where: Base-Base interactions energy: -150.112 where: short stacking energy: -64.553 Base-Backbone interact. energy: -0.062 local terms energy: -76.344754 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 8.010 (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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -283.988439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.988439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.082318 (E_RNA) where: Base-Base interactions energy: -204.218 where: short stacking energy: -84.333 Base-Backbone interact. energy: -0.019 local terms energy: -88.846147 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -270.736310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.736310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.383256 (E_RNA) where: Base-Base interactions energy: -200.232 where: short stacking energy: -86.204 Base-Backbone interact. energy: -0.002 local terms energy: -80.149491 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -255.350398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.350398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.145155 (E_RNA) where: Base-Base interactions energy: -184.851 where: short stacking energy: -77.808 Base-Backbone interact. energy: -0.079 local terms energy: -82.215466 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 11.795 (S_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: -255.859553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.859553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.166588 (E_RNA) where: Base-Base interactions energy: -181.520 where: short stacking energy: -74.357 Base-Backbone interact. energy: -0.000 local terms energy: -82.646144 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -247.682560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.682560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.386135 (E_RNA) where: Base-Base interactions energy: -173.958 where: short stacking energy: -75.732 Base-Backbone interact. energy: -0.092 local terms energy: -83.335587 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -249.033613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.033613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.386757 (E_RNA) where: Base-Base interactions energy: -171.148 where: short stacking energy: -71.926 Base-Backbone interact. energy: -0.004 local terms energy: -87.234676 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -231.548929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.548929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.896931 (E_RNA) where: Base-Base interactions energy: -165.649 where: short stacking energy: -70.431 Base-Backbone interact. energy: 0.735 local terms energy: -78.983715 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 12.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -231.331514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.331514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.574991 (E_RNA) where: Base-Base interactions energy: -171.089 where: short stacking energy: -72.488 Base-Backbone interact. energy: -0.306 local terms energy: -74.180384 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 14.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -231.518121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.518121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.625636 (E_RNA) where: Base-Base interactions energy: -164.457 where: short stacking energy: -65.288 Base-Backbone interact. energy: -0.017 local terms energy: -80.150840 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 13.108 (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: 251 Temperature: 1.350000 Total energy: -205.734043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.734043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.194684 (E_RNA) where: Base-Base interactions energy: -149.908 where: short stacking energy: -63.874 Base-Backbone interact. energy: -0.017 local terms energy: -66.269398 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 10.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -282.159883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.159883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.680330 (E_RNA) where: Base-Base interactions energy: -202.265 where: short stacking energy: -83.730 Base-Backbone interact. energy: -0.018 local terms energy: -89.397140 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -288.196373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.196373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.635535 (E_RNA) where: Base-Base interactions energy: -208.872 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.023 local terms energy: -88.740936 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 9.439 (S_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: 252 Temperature: 1.000000 Total energy: -252.446030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.446030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.479514 (E_RNA) where: Base-Base interactions energy: -182.454 where: short stacking energy: -80.925 Base-Backbone interact. energy: -0.375 local terms energy: -79.650791 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 10.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -256.232315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.232315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.388757 (E_RNA) where: Base-Base interactions energy: -177.314 where: short stacking energy: -75.303 Base-Backbone interact. energy: -0.288 local terms energy: -88.786963 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -255.887517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.887517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.272865 (E_RNA) where: Base-Base interactions energy: -182.671 where: short stacking energy: -78.935 Base-Backbone interact. energy: -0.004 local terms energy: -82.597117 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 9.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -238.827264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.827264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.304320 (E_RNA) where: Base-Base interactions energy: -164.724 where: short stacking energy: -72.087 Base-Backbone interact. energy: -0.078 local terms energy: -83.502205 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -242.003810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.003810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.397546 (E_RNA) where: Base-Base interactions energy: -172.566 where: short stacking energy: -72.364 Base-Backbone interact. energy: -0.001 local terms energy: -79.830566 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -241.611858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.611858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.321210 (E_RNA) where: Base-Base interactions energy: -170.060 where: short stacking energy: -71.839 Base-Backbone interact. energy: -0.019 local terms energy: -81.242432 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 9.709 (S_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: 252 Temperature: 1.300000 Total energy: -225.418336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.418336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.008087 (E_RNA) where: Base-Base interactions energy: -151.324 where: short stacking energy: -73.939 Base-Backbone interact. energy: -0.057 local terms energy: -84.627363 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -211.018266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.018266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.838466 (E_RNA) where: Base-Base interactions energy: -149.295 where: short stacking energy: -66.292 Base-Backbone interact. energy: 0.904 local terms energy: -72.447614 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 9.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -283.087255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.087255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.432855 (E_RNA) where: Base-Base interactions energy: -205.209 where: short stacking energy: -84.628 Base-Backbone interact. energy: -0.007 local terms energy: -87.217006 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -280.046080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.046080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.600589 (E_RNA) where: Base-Base interactions energy: -208.664 where: short stacking energy: -82.740 Base-Backbone interact. energy: -0.022 local terms energy: -79.914050 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 8.555 (S_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: 253 Temperature: 1.000000 Total energy: -272.850139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.850139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.530628 (E_RNA) where: Base-Base interactions energy: -203.277 where: short stacking energy: -90.834 Base-Backbone interact. energy: -0.019 local terms energy: -79.235011 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 9.680 (S_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: 253 Temperature: 1.050000 Total energy: -256.448004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.448004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.473067 (E_RNA) where: Base-Base interactions energy: -192.294 where: short stacking energy: -71.527 Base-Backbone interact. energy: -0.009 local terms energy: -73.170211 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 9.025 (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: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -255.535396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.535396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.144357 (E_RNA) where: Base-Base interactions energy: -180.316 where: short stacking energy: -77.717 Base-Backbone interact. energy: -0.001 local terms energy: -84.827626 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 9.609 (S_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: -250.185804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.185804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.310338 (E_RNA) where: Base-Base interactions energy: -177.611 where: short stacking energy: -78.610 Base-Backbone interact. energy: -0.002 local terms energy: -80.697788 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -245.786608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.786608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.525705 (E_RNA) where: Base-Base interactions energy: -177.934 where: short stacking energy: -74.990 Base-Backbone interact. energy: -0.034 local terms energy: -76.556987 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -8.488 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -236.175212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.175212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.874896 (E_RNA) where: Base-Base interactions energy: -163.847 where: short stacking energy: -65.406 Base-Backbone interact. energy: -0.020 local terms energy: -82.007885 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -221.717427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.717427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.662883 (E_RNA) where: Base-Base interactions energy: -157.894 where: short stacking energy: -69.299 Base-Backbone interact. energy: -0.065 local terms energy: -73.704133 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -10.011 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 9.945 (S_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: -235.150560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.150560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.804803 (E_RNA) where: Base-Base interactions energy: -164.424 where: short stacking energy: -74.666 Base-Backbone interact. energy: -0.002 local terms energy: -80.378907 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -9.499 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -278.698753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.698753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.064568 (E_RNA) where: Base-Base interactions energy: -207.358 where: short stacking energy: -81.938 Base-Backbone interact. energy: -0.478 local terms energy: -80.228985 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -267.792279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.792279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.727435 (E_RNA) where: Base-Base interactions energy: -187.991 where: short stacking energy: -80.304 Base-Backbone interact. energy: -0.010 local terms energy: -89.726813 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 9.935 (S_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: 254 Temperature: 1.000000 Total energy: -256.480611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.480611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.116342 (E_RNA) where: Base-Base interactions energy: -179.068 where: short stacking energy: -73.591 Base-Backbone interact. energy: -0.102 local terms energy: -85.946063 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 8.636 (S_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: -257.941187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.941187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.883849 (E_RNA) where: Base-Base interactions energy: -182.457 where: short stacking energy: -73.681 Base-Backbone interact. energy: -0.030 local terms energy: -83.396688 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 7.943 (S_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: 254 Temperature: 1.100000 Total energy: -261.260268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.260268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.340980 (E_RNA) where: Base-Base interactions energy: -180.456 where: short stacking energy: -72.427 Base-Backbone interact. energy: -0.003 local terms energy: -89.881336 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -258.988344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.988344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.672939 (E_RNA) where: Base-Base interactions energy: -175.591 where: short stacking energy: -75.302 Base-Backbone interact. energy: 0.182 local terms energy: -92.264262 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 8.685 (S_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: -239.762011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.762011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.555032 (E_RNA) where: Base-Base interactions energy: -181.247 where: short stacking energy: -77.529 Base-Backbone interact. energy: -0.032 local terms energy: -69.276672 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -9.537 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 10.793 (S_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: 254 Temperature: 1.250000 Total energy: -235.750643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.750643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.826145 (E_RNA) where: Base-Base interactions energy: -167.040 where: short stacking energy: -73.104 Base-Backbone interact. energy: -0.004 local terms energy: -79.781673 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 11.076 (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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -232.507677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.507677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.237512 (E_RNA) where: Base-Base interactions energy: -166.528 where: short stacking energy: -69.468 Base-Backbone interact. energy: -0.088 local terms energy: -74.620967 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -10.248 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -211.836575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.836575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.660023 (E_RNA) where: Base-Base interactions energy: -164.570 where: short stacking energy: -65.991 Base-Backbone interact. energy: 0.047 local terms energy: -58.136375 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -265.744140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.744140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.235597 (E_RNA) where: Base-Base interactions energy: -186.886 where: short stacking energy: -81.964 Base-Backbone interact. energy: -0.004 local terms energy: -89.345956 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 10.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -273.303002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.303002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.413903 (E_RNA) where: Base-Base interactions energy: -201.314 where: short stacking energy: -83.247 Base-Backbone interact. energy: -0.015 local terms energy: -81.084891 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 9.111 (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: 255 Temperature: 1.000000 Total energy: -264.134664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.134664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.850379 (E_RNA) where: Base-Base interactions energy: -187.203 where: short stacking energy: -83.976 Base-Backbone interact. energy: -0.004 local terms energy: -86.643865 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -257.917374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.917374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.394479 (E_RNA) where: Base-Base interactions energy: -181.237 where: short stacking energy: -80.952 Base-Backbone interact. energy: -0.001 local terms energy: -85.156154 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -262.346124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.346124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.540492 (E_RNA) where: Base-Base interactions energy: -197.080 where: short stacking energy: -78.845 Base-Backbone interact. energy: -0.034 local terms energy: -76.427257 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 11.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -254.504140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.504140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.620195 (E_RNA) where: Base-Base interactions energy: -178.536 where: short stacking energy: -79.793 Base-Backbone interact. energy: -0.035 local terms energy: -85.049429 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 9.116 (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: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -245.930360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.930360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.677473 (E_RNA) where: Base-Base interactions energy: -172.150 where: short stacking energy: -78.495 Base-Backbone interact. energy: 0.732 local terms energy: -84.259147 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 9.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -231.713340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.713340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.399721 (E_RNA) where: Base-Base interactions energy: -161.203 where: short stacking energy: -66.869 Base-Backbone interact. energy: 2.540 local terms energy: -81.736075 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -211.395412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.395412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.132225 (E_RNA) where: Base-Base interactions energy: -150.218 where: short stacking energy: -68.161 Base-Backbone interact. energy: 2.893 local terms energy: -75.806869 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 11.737 (S_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: 255 Temperature: 1.350000 Total energy: -211.744898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.744898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.780530 (E_RNA) where: Base-Base interactions energy: -157.661 where: short stacking energy: -62.875 Base-Backbone interact. energy: -0.064 local terms energy: -66.055825 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -5.362 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 12.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -283.676145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.676145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.737396 (E_RNA) where: Base-Base interactions energy: -211.797 where: short stacking energy: -91.666 Base-Backbone interact. energy: -0.005 local terms energy: -81.935366 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 10.061 (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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -263.019134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.019134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.969449 (E_RNA) where: Base-Base interactions energy: -193.836 where: short stacking energy: -84.266 Base-Backbone interact. energy: 2.750 local terms energy: -81.883402 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 9.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -269.472002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.472002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.522956 (E_RNA) where: Base-Base interactions energy: -198.394 where: short stacking energy: -85.076 Base-Backbone interact. energy: -0.002 local terms energy: -80.126867 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 9.051 (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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -253.741493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.741493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.071676 (E_RNA) where: Base-Base interactions energy: -179.731 where: short stacking energy: -79.007 Base-Backbone interact. energy: -0.000 local terms energy: -83.340972 where: bonds (distance) C4'-P energy: -10.082 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -260.710207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.710207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.323525 (E_RNA) where: Base-Base interactions energy: -191.477 where: short stacking energy: -81.625 Base-Backbone interact. energy: -0.001 local terms energy: -77.846041 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -9.454 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -235.321720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.321720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.891068 (E_RNA) where: Base-Base interactions energy: -170.969 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.000 local terms energy: -74.921149 where: bonds (distance) C4'-P energy: -6.372 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -234.422679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.422679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.343798 (E_RNA) where: Base-Base interactions energy: -170.552 where: short stacking energy: -72.329 Base-Backbone interact. energy: -0.140 local terms energy: -74.651924 where: bonds (distance) C4'-P energy: -8.771 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -227.962985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.962985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.802248 (E_RNA) where: Base-Base interactions energy: -172.108 where: short stacking energy: -61.683 Base-Backbone interact. energy: -0.142 local terms energy: -63.551761 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 7.839 (S_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: 256 Temperature: 1.300000 Total energy: -225.625484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.625484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.001933 (E_RNA) where: Base-Base interactions energy: -154.405 where: short stacking energy: -69.549 Base-Backbone interact. energy: -0.018 local terms energy: -81.578889 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -206.709047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.709047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.234421 (E_RNA) where: Base-Base interactions energy: -156.323 where: short stacking energy: -63.247 Base-Backbone interact. energy: -0.102 local terms energy: -58.808720 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -9.269 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -3.374 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 8.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -274.119702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.119702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.492099 (E_RNA) where: Base-Base interactions energy: -194.692 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.316 local terms energy: -87.484321 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -269.393195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.393195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.727850 (E_RNA) where: Base-Base interactions energy: -198.003 where: short stacking energy: -78.188 Base-Backbone interact. energy: 1.120 local terms energy: -81.844997 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -262.926458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.926458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.206501 (E_RNA) where: Base-Base interactions energy: -183.824 where: short stacking energy: -75.498 Base-Backbone interact. energy: -0.174 local terms energy: -89.208062 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 10.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -259.488170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.488170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.675438 (E_RNA) where: Base-Base interactions energy: -183.298 where: short stacking energy: -85.805 Base-Backbone interact. energy: -0.243 local terms energy: -85.133689 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 9.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -250.506095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.506095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.093191 (E_RNA) where: Base-Base interactions energy: -180.022 where: short stacking energy: -76.869 Base-Backbone interact. energy: -0.000 local terms energy: -79.070334 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -7.808 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 8.587 (S_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: 257 Temperature: 1.150000 Total energy: -246.703641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.703641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.566218 (E_RNA) where: Base-Base interactions energy: -179.906 where: short stacking energy: -71.766 Base-Backbone interact. energy: -0.028 local terms energy: -75.632269 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 8.863 (S_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: 257 Temperature: 1.200000 Total energy: -224.343741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.343741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.080464 (E_RNA) where: Base-Base interactions energy: -163.664 where: short stacking energy: -70.604 Base-Backbone interact. energy: -0.083 local terms energy: -72.333276 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 11.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -243.977269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.977269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.061576 (E_RNA) where: Base-Base interactions energy: -163.316 where: short stacking energy: -66.740 Base-Backbone interact. energy: 1.270 local terms energy: -91.015274 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 9.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -233.140172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.140172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.795713 (E_RNA) where: Base-Base interactions energy: -163.630 where: short stacking energy: -64.289 Base-Backbone interact. energy: -0.020 local terms energy: -79.145338 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 9.656 (S_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: 257 Temperature: 1.350000 Total energy: -202.317398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.317398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.972329 (E_RNA) where: Base-Base interactions energy: -143.017 where: short stacking energy: -56.932 Base-Backbone interact. energy: -0.209 local terms energy: -68.746797 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 9.655 (S_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: 258 Temperature: 0.900000 Total energy: -283.880054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.880054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.379775 (E_RNA) where: Base-Base interactions energy: -200.573 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.001 local terms energy: -92.806465 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -266.394252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.394252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.233585 (E_RNA) where: Base-Base interactions energy: -197.361 where: short stacking energy: -82.211 Base-Backbone interact. energy: 0.331 local terms energy: -79.203377 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 9.839 (S_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: 258 Temperature: 1.000000 Total energy: -268.480767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.480767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.015657 (E_RNA) where: Base-Base interactions energy: -191.179 where: short stacking energy: -76.420 Base-Backbone interact. energy: -0.002 local terms energy: -86.834211 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -260.723704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.723704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.327827 (E_RNA) where: Base-Base interactions energy: -185.229 where: short stacking energy: -82.466 Base-Backbone interact. energy: -0.613 local terms energy: -84.485444 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 9.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -251.036302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.036302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.621558 (E_RNA) where: Base-Base interactions energy: -197.783 where: short stacking energy: -81.382 Base-Backbone interact. energy: -0.341 local terms energy: -62.497674 where: bonds (distance) C4'-P energy: -6.836 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 9.585 (S_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: 258 Temperature: 1.150000 Total energy: -250.880200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.880200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.124262 (E_RNA) where: Base-Base interactions energy: -173.038 where: short stacking energy: -78.206 Base-Backbone interact. energy: -0.000 local terms energy: -87.085485 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 9.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -239.225164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.225164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.850804 (E_RNA) where: Base-Base interactions energy: -166.248 where: short stacking energy: -63.849 Base-Backbone interact. energy: -0.058 local terms energy: -82.545133 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 9.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -237.523886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.523886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.748591 (E_RNA) where: Base-Base interactions energy: -165.564 where: short stacking energy: -72.831 Base-Backbone interact. energy: -0.281 local terms energy: -81.903345 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 10.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -202.621861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.621861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.002631 (E_RNA) where: Base-Base interactions energy: -142.565 where: short stacking energy: -54.744 Base-Backbone interact. energy: -0.037 local terms energy: -68.400683 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -212.692931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.692931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.181224 (E_RNA) where: Base-Base interactions energy: -156.081 where: short stacking energy: -63.869 Base-Backbone interact. energy: 1.971 local terms energy: -69.070955 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 10.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -278.096978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.096978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.732482 (E_RNA) where: Base-Base interactions energy: -200.640 where: short stacking energy: -84.226 Base-Backbone interact. energy: -0.410 local terms energy: -85.682653 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -269.735080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.735080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.360674 (E_RNA) where: Base-Base interactions energy: -185.465 where: short stacking energy: -82.637 Base-Backbone interact. energy: -0.096 local terms energy: -93.799810 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 9.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -262.399317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.399317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.525744 (E_RNA) where: Base-Base interactions energy: -190.608 where: short stacking energy: -80.164 Base-Backbone interact. energy: -0.021 local terms energy: -80.897672 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 9.126 (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: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -256.746222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.746222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.521009 (E_RNA) where: Base-Base interactions energy: -187.357 where: short stacking energy: -77.599 Base-Backbone interact. energy: -0.004 local terms energy: -79.159608 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -244.913165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.913165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.016980 (E_RNA) where: Base-Base interactions energy: -168.449 where: short stacking energy: -73.599 Base-Backbone interact. energy: 0.332 local terms energy: -85.900320 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 9.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -249.134353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.134353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.915369 (E_RNA) where: Base-Base interactions energy: -182.515 where: short stacking energy: -75.881 Base-Backbone interact. energy: -0.002 local terms energy: -76.397890 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 9.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -235.262547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.262547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.924451 (E_RNA) where: Base-Base interactions energy: -170.265 where: short stacking energy: -69.700 Base-Backbone interact. energy: -0.012 local terms energy: -75.648140 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 10.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -233.950252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.950252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.111971 (E_RNA) where: Base-Base interactions energy: -167.530 where: short stacking energy: -61.101 Base-Backbone interact. energy: -0.024 local terms energy: -75.558369 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 9.162 (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: 259 Temperature: 1.300000 Total energy: -227.199672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.199672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.221876 (E_RNA) where: Base-Base interactions energy: -172.460 where: short stacking energy: -66.181 Base-Backbone interact. energy: -0.029 local terms energy: -65.733127 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: 2.549 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 11.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -222.881957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.881957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.577862 (E_RNA) where: Base-Base interactions energy: -172.317 where: short stacking energy: -71.169 Base-Backbone interact. energy: -0.002 local terms energy: -60.259429 where: bonds (distance) C4'-P energy: -5.588 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 9.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -284.483119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.483119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.678261 (E_RNA) where: Base-Base interactions energy: -208.915 where: short stacking energy: -87.330 Base-Backbone interact. energy: -0.011 local terms energy: -84.752752 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 9.195 (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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -275.451033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.451033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.539656 (E_RNA) where: Base-Base interactions energy: -207.759 where: short stacking energy: -86.502 Base-Backbone interact. energy: 0.406 local terms energy: -77.186042 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 9.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -270.752000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.752000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.894795 (E_RNA) where: Base-Base interactions energy: -197.442 where: short stacking energy: -81.431 Base-Backbone interact. energy: -0.049 local terms energy: -83.403873 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -261.879878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.879878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.950868 (E_RNA) where: Base-Base interactions energy: -180.511 where: short stacking energy: -82.132 Base-Backbone interact. energy: 0.165 local terms energy: -90.604590 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -251.555235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.555235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.371926 (E_RNA) where: Base-Base interactions energy: -174.393 where: short stacking energy: -79.685 Base-Backbone interact. energy: -0.001 local terms energy: -85.977199 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -239.537618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.537618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.034431 (E_RNA) where: Base-Base interactions energy: -168.049 where: short stacking energy: -71.569 Base-Backbone interact. energy: -0.139 local terms energy: -80.846060 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 9.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -241.550756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.550756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.957312 (E_RNA) where: Base-Base interactions energy: -168.959 where: short stacking energy: -76.400 Base-Backbone interact. energy: -0.002 local terms energy: -80.996581 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 8.407 (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: 260 Temperature: 1.250000 Total energy: -219.790004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.790004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.873378 (E_RNA) where: Base-Base interactions energy: -153.943 where: short stacking energy: -61.106 Base-Backbone interact. energy: -0.095 local terms energy: -77.834959 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 12.083 (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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -233.640646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.640646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.364872 (E_RNA) where: Base-Base interactions energy: -172.043 where: short stacking energy: -66.435 Base-Backbone interact. energy: 0.141 local terms energy: -71.462076 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 9.724 (S_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: 260 Temperature: 1.350000 Total energy: -194.174037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.174037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.286197 (E_RNA) where: Base-Base interactions energy: -133.950 where: short stacking energy: -58.378 Base-Backbone interact. energy: -0.025 local terms energy: -70.311341 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 10.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -288.253023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.253023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.038907 (E_RNA) where: Base-Base interactions energy: -212.032 where: short stacking energy: -93.061 Base-Backbone interact. energy: -0.023 local terms energy: -85.983565 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 9.786 (S_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: 261 Temperature: 0.950000 Total energy: -277.451355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.451355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.485294 (E_RNA) where: Base-Base interactions energy: -198.884 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.113 local terms energy: -87.488556 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 9.034 (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: 261 Temperature: 1.000000 Total energy: -264.200723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.200723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.059205 (E_RNA) where: Base-Base interactions energy: -185.790 where: short stacking energy: -80.397 Base-Backbone interact. energy: -0.005 local terms energy: -87.264416 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 8.858 (S_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: 261 Temperature: 1.050000 Total energy: -262.082192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.082192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.075922 (E_RNA) where: Base-Base interactions energy: -184.451 where: short stacking energy: -84.085 Base-Backbone interact. energy: -0.001 local terms energy: -87.623643 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -258.371307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.371307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.085199 (E_RNA) where: Base-Base interactions energy: -190.795 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.012 local terms energy: -77.278694 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -3.265 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 9.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -234.496982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.496982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.156778 (E_RNA) where: Base-Base interactions energy: -175.053 where: short stacking energy: -73.464 Base-Backbone interact. energy: -0.270 local terms energy: -69.833933 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 10.660 (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: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -223.939798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.939798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.258640 (E_RNA) where: Base-Base interactions energy: -148.802 where: short stacking energy: -64.491 Base-Backbone interact. energy: -1.043 local terms energy: -84.413880 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -242.126562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.126562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.031375 (E_RNA) where: Base-Base interactions energy: -166.863 where: short stacking energy: -68.241 Base-Backbone interact. energy: -0.008 local terms energy: -84.159876 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 8.905 (S_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: 261 Temperature: 1.300000 Total energy: -213.980383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.980383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.316585 (E_RNA) where: Base-Base interactions energy: -152.477 where: short stacking energy: -69.476 Base-Backbone interact. energy: -0.302 local terms energy: -72.537228 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -8.634 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 11.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -230.686848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.686848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.164801 (E_RNA) where: Base-Base interactions energy: -157.835 where: short stacking energy: -81.242 Base-Backbone interact. energy: -0.004 local terms energy: -82.326411 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -282.206695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.206695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.488960 (E_RNA) where: Base-Base interactions energy: -206.994 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.071 local terms energy: -84.423905 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 9.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -273.637332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.637332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.635056 (E_RNA) where: Base-Base interactions energy: -200.951 where: short stacking energy: -81.124 Base-Backbone interact. energy: -0.006 local terms energy: -83.677502 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 10.998 (S_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: 262 Temperature: 1.000000 Total energy: -267.579260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.579260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.646839 (E_RNA) where: Base-Base interactions energy: -193.363 where: short stacking energy: -76.986 Base-Backbone interact. energy: -0.002 local terms energy: -84.281979 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 10.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -256.054120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.054120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.651951 (E_RNA) where: Base-Base interactions energy: -186.283 where: short stacking energy: -84.368 Base-Backbone interact. energy: -0.004 local terms energy: -79.364915 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -252.846414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.846414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.374275 (E_RNA) where: Base-Base interactions energy: -181.538 where: short stacking energy: -77.598 Base-Backbone interact. energy: -0.006 local terms energy: -81.831081 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 10.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -253.931710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.931710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.222327 (E_RNA) where: Base-Base interactions energy: -184.266 where: short stacking energy: -75.877 Base-Backbone interact. energy: -0.009 local terms energy: -79.947413 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -10.306 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -236.669063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.669063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.689713 (E_RNA) where: Base-Base interactions energy: -167.647 where: short stacking energy: -64.582 Base-Backbone interact. energy: -0.298 local terms energy: -77.744084 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 9.021 (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: 262 Temperature: 1.250000 Total energy: -235.432511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.432511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.610903 (E_RNA) where: Base-Base interactions energy: -169.848 where: short stacking energy: -71.590 Base-Backbone interact. energy: -0.095 local terms energy: -74.668357 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -224.533808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.533808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.253307 (E_RNA) where: Base-Base interactions energy: -165.331 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.030 local terms energy: -69.892431 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -217.860863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.860863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.088232 (E_RNA) where: Base-Base interactions energy: -157.812 where: short stacking energy: -67.151 Base-Backbone interact. energy: -0.065 local terms energy: -71.211577 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 11.227 (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: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -279.982881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.982881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.431985 (E_RNA) where: Base-Base interactions energy: -200.314 where: short stacking energy: -86.793 Base-Backbone interact. energy: -0.043 local terms energy: -89.074939 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -279.658349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.658349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.681566 (E_RNA) where: Base-Base interactions energy: -198.996 where: short stacking energy: -81.505 Base-Backbone interact. energy: -0.007 local terms energy: -88.677916 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 8.023 (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: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -263.448521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.448521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.164654 (E_RNA) where: Base-Base interactions energy: -182.166 where: short stacking energy: -87.274 Base-Backbone interact. energy: -0.001 local terms energy: -90.997961 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 9.716 (S_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: 263 Temperature: 1.050000 Total energy: -260.608729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.608729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.145176 (E_RNA) where: Base-Base interactions energy: -182.280 where: short stacking energy: -74.073 Base-Backbone interact. energy: -0.023 local terms energy: -87.841740 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -258.599111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.599111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.797041 (E_RNA) where: Base-Base interactions energy: -182.836 where: short stacking energy: -78.095 Base-Backbone interact. energy: -0.002 local terms energy: -83.958570 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -249.750652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.750652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.157047 (E_RNA) where: Base-Base interactions energy: -183.979 where: short stacking energy: -74.362 Base-Backbone interact. energy: -0.103 local terms energy: -75.074940 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -253.602834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.602834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.078213 (E_RNA) where: Base-Base interactions energy: -185.633 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.001 local terms energy: -78.444251 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 10.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -233.955231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.955231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.122730 (E_RNA) where: Base-Base interactions energy: -171.321 where: short stacking energy: -68.511 Base-Backbone interact. energy: -0.026 local terms energy: -73.776632 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 11.167 (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: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -231.793447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.793447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.711432 (E_RNA) where: Base-Base interactions energy: -161.701 where: short stacking energy: -63.600 Base-Backbone interact. energy: -0.007 local terms energy: -80.003562 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 9.918 (S_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: 263 Temperature: 1.350000 Total energy: -206.987354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.987354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.897360 (E_RNA) where: Base-Base interactions energy: -150.945 where: short stacking energy: -57.646 Base-Backbone interact. energy: -0.005 local terms energy: -68.947232 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -10.254 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 12.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -284.723358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.723358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.399784 (E_RNA) where: Base-Base interactions energy: -203.190 where: short stacking energy: -84.729 Base-Backbone interact. energy: -0.014 local terms energy: -91.196518 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -280.836772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.836772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.801781 (E_RNA) where: Base-Base interactions energy: -199.570 where: short stacking energy: -83.000 Base-Backbone interact. energy: -0.011 local terms energy: -89.220174 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -265.735314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.735314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.142081 (E_RNA) where: Base-Base interactions energy: -194.313 where: short stacking energy: -84.837 Base-Backbone interact. energy: -0.001 local terms energy: -79.827858 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -258.519426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.519426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.258657 (E_RNA) where: Base-Base interactions energy: -181.895 where: short stacking energy: -82.672 Base-Backbone interact. energy: -0.204 local terms energy: -85.160065 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -250.769244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.769244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.443890 (E_RNA) where: Base-Base interactions energy: -175.237 where: short stacking energy: -78.693 Base-Backbone interact. energy: -0.109 local terms energy: -85.097704 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -248.085647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.085647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.205424 (E_RNA) where: Base-Base interactions energy: -174.524 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.000 local terms energy: -84.680559 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 11.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -240.398384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.398384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.689589 (E_RNA) where: Base-Base interactions energy: -169.656 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.087 local terms energy: -79.946738 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -232.055258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.055258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.461431 (E_RNA) where: Base-Base interactions energy: -167.976 where: short stacking energy: -70.941 Base-Backbone interact. energy: -0.455 local terms energy: -73.030732 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -10.749 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -234.136990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.136990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.439578 (E_RNA) where: Base-Base interactions energy: -173.791 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.001 local terms energy: -68.647898 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -203.746502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.746502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.311350 (E_RNA) where: Base-Base interactions energy: -152.653 where: short stacking energy: -59.316 Base-Backbone interact. energy: -0.180 local terms energy: -60.478583 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -272.093591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.093591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.482239 (E_RNA) where: Base-Base interactions energy: -188.781 where: short stacking energy: -81.226 Base-Backbone interact. energy: -0.122 local terms energy: -93.579593 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 10.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -272.116623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.116623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.821478 (E_RNA) where: Base-Base interactions energy: -204.827 where: short stacking energy: -88.529 Base-Backbone interact. energy: -0.002 local terms energy: -76.991640 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 9.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -259.662738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.662738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.952324 (E_RNA) where: Base-Base interactions energy: -187.366 where: short stacking energy: -79.050 Base-Backbone interact. energy: -0.019 local terms energy: -82.567434 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -9.413 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 10.290 (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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -254.647046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.647046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.584437 (E_RNA) where: Base-Base interactions energy: -171.741 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.010 local terms energy: -91.833704 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 8.937 (S_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: 265 Temperature: 1.100000 Total energy: -261.561251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.561251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.993783 (E_RNA) where: Base-Base interactions energy: -177.643 where: short stacking energy: -77.115 Base-Backbone interact. energy: -0.004 local terms energy: -93.346579 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -249.355138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.355138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.716325 (E_RNA) where: Base-Base interactions energy: -184.784 where: short stacking energy: -81.321 Base-Backbone interact. energy: -0.002 local terms energy: -74.931067 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -229.570257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.570257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.933043 (E_RNA) where: Base-Base interactions energy: -164.403 where: short stacking energy: -76.619 Base-Backbone interact. energy: -0.093 local terms energy: -76.436711 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 11.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -233.114211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.114211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.208787 (E_RNA) where: Base-Base interactions energy: -170.616 where: short stacking energy: -68.608 Base-Backbone interact. energy: -0.733 local terms energy: -71.859531 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -9.951 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 10.095 (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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -235.704903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.704903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.820289 (E_RNA) where: Base-Base interactions energy: -167.797 where: short stacking energy: -70.728 Base-Backbone interact. energy: 0.376 local terms energy: -79.399279 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 11.115 (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: 265 Temperature: 1.350000 Total energy: -220.073984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.073984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.914398 (E_RNA) where: Base-Base interactions energy: -155.441 where: short stacking energy: -68.225 Base-Backbone interact. energy: -0.003 local terms energy: -74.470282 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -280.045410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.045410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.164148 (E_RNA) where: Base-Base interactions energy: -203.700 where: short stacking energy: -82.099 Base-Backbone interact. energy: 0.117 local terms energy: -86.581369 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 10.119 (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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -266.084194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.084194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.221483 (E_RNA) where: Base-Base interactions energy: -187.656 where: short stacking energy: -79.049 Base-Backbone interact. energy: -0.098 local terms energy: -87.468185 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 9.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -262.568175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.568175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.813512 (E_RNA) where: Base-Base interactions energy: -182.910 where: short stacking energy: -77.364 Base-Backbone interact. energy: -0.075 local terms energy: -88.829117 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -262.801667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.801667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.655799 (E_RNA) where: Base-Base interactions energy: -184.782 where: short stacking energy: -80.582 Base-Backbone interact. energy: -0.593 local terms energy: -87.281059 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -247.381799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.381799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.949786 (E_RNA) where: Base-Base interactions energy: -176.682 where: short stacking energy: -76.372 Base-Backbone interact. energy: -0.000 local terms energy: -79.267089 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 8.568 (S_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: 266 Temperature: 1.150000 Total energy: -249.079744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.079744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.038367 (E_RNA) where: Base-Base interactions energy: -179.363 where: short stacking energy: -74.504 Base-Backbone interact. energy: 1.099 local terms energy: -80.775317 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 9.959 (S_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: 266 Temperature: 1.200000 Total energy: -246.289556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.289556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.191383 (E_RNA) where: Base-Base interactions energy: -176.518 where: short stacking energy: -77.477 Base-Backbone interact. energy: -0.333 local terms energy: -78.339959 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -5.838 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -229.924218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.924218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.976718 (E_RNA) where: Base-Base interactions energy: -169.701 where: short stacking energy: -74.924 Base-Backbone interact. energy: -0.091 local terms energy: -69.185335 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 9.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -225.154498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.154498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.235614 (E_RNA) where: Base-Base interactions energy: -157.490 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.000 local terms energy: -77.745136 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -10.716 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 10.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -212.792976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.792976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.195917 (E_RNA) where: Base-Base interactions energy: -152.199 where: short stacking energy: -59.119 Base-Backbone interact. energy: -0.007 local terms energy: -69.989837 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 9.403 (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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -275.792887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.792887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.367311 (E_RNA) where: Base-Base interactions energy: -197.777 where: short stacking energy: -85.586 Base-Backbone interact. energy: -0.000 local terms energy: -87.589862 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 9.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -273.326525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.326525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.714186 (E_RNA) where: Base-Base interactions energy: -194.131 where: short stacking energy: -83.354 Base-Backbone interact. energy: -0.003 local terms energy: -88.580746 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -265.857360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.857360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.257163 (E_RNA) where: Base-Base interactions energy: -191.183 where: short stacking energy: -80.883 Base-Backbone interact. energy: -0.001 local terms energy: -84.072836 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -266.577672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.577672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.834873 (E_RNA) where: Base-Base interactions energy: -189.092 where: short stacking energy: -82.737 Base-Backbone interact. energy: -0.123 local terms energy: -86.619911 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 9.257 (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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -254.542090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.542090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.863519 (E_RNA) where: Base-Base interactions energy: -186.125 where: short stacking energy: -78.948 Base-Backbone interact. energy: -0.322 local terms energy: -78.416284 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -250.099915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.099915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.023130 (E_RNA) where: Base-Base interactions energy: -184.038 where: short stacking energy: -77.582 Base-Backbone interact. energy: -0.002 local terms energy: -74.983687 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -10.576 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -245.991736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.991736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.553899 (E_RNA) where: Base-Base interactions energy: -172.139 where: short stacking energy: -76.242 Base-Backbone interact. energy: 0.376 local terms energy: -83.790941 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 9.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -226.861277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.861277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.359756 (E_RNA) where: Base-Base interactions energy: -160.274 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.512 local terms energy: -76.573879 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 10.498 (S_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: 267 Temperature: 1.300000 Total energy: -243.441346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.441346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.936562 (E_RNA) where: Base-Base interactions energy: -178.590 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.416 local terms energy: -73.930660 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -10.748 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -221.239595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.239595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.858402 (E_RNA) where: Base-Base interactions energy: -157.886 where: short stacking energy: -70.000 Base-Backbone interact. energy: -0.008 local terms energy: -71.964412 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -279.583786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.583786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.556265 (E_RNA) where: Base-Base interactions energy: -200.438 where: short stacking energy: -88.297 Base-Backbone interact. energy: -0.001 local terms energy: -89.116939 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -266.720607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.720607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.938702 (E_RNA) where: Base-Base interactions energy: -186.553 where: short stacking energy: -84.789 Base-Backbone interact. energy: -0.001 local terms energy: -90.384806 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -262.418309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.418309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.047200 (E_RNA) where: Base-Base interactions energy: -191.341 where: short stacking energy: -86.160 Base-Backbone interact. energy: -0.043 local terms energy: -80.663200 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -263.316198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.316198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.418860 (E_RNA) where: Base-Base interactions energy: -185.658 where: short stacking energy: -77.730 Base-Backbone interact. energy: -0.003 local terms energy: -85.757839 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -258.679826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.679826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.473828 (E_RNA) where: Base-Base interactions energy: -185.984 where: short stacking energy: -83.288 Base-Backbone interact. energy: -0.001 local terms energy: -81.489005 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 8.794 (S_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: 268 Temperature: 1.150000 Total energy: -249.031773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.031773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.741955 (E_RNA) where: Base-Base interactions energy: -176.523 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.098 local terms energy: -82.121028 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -251.413120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.413120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.488235 (E_RNA) where: Base-Base interactions energy: -184.895 where: short stacking energy: -73.779 Base-Backbone interact. energy: -0.047 local terms energy: -75.546323 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 9.075 (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: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -249.067993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.067993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.560416 (E_RNA) where: Base-Base interactions energy: -180.850 where: short stacking energy: -71.817 Base-Backbone interact. energy: -0.027 local terms energy: -76.683077 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 8.492 (S_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: 268 Temperature: 1.300000 Total energy: -234.851526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.851526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.408898 (E_RNA) where: Base-Base interactions energy: -176.619 where: short stacking energy: -69.137 Base-Backbone interact. energy: -0.166 local terms energy: -65.623312 where: bonds (distance) C4'-P energy: -7.703 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -229.542946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.542946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.927367 (E_RNA) where: Base-Base interactions energy: -161.493 where: short stacking energy: -73.602 Base-Backbone interact. energy: -0.000 local terms energy: -78.434170 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 10.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -284.302416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.302416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.264799 (E_RNA) where: Base-Base interactions energy: -205.242 where: short stacking energy: -82.984 Base-Backbone interact. energy: -0.003 local terms energy: -89.019655 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 9.962 (S_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: 269 Temperature: 0.950000 Total energy: -270.072611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.072611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.768092 (E_RNA) where: Base-Base interactions energy: -197.665 where: short stacking energy: -81.771 Base-Backbone interact. energy: -0.032 local terms energy: -82.071401 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -10.046 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 9.695 (S_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: 269 Temperature: 1.000000 Total energy: -255.632750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.632750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.758196 (E_RNA) where: Base-Base interactions energy: -184.152 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.076 local terms energy: -81.530483 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 10.125 (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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -257.389002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.389002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.787561 (E_RNA) where: Base-Base interactions energy: -183.027 where: short stacking energy: -79.893 Base-Backbone interact. energy: -0.634 local terms energy: -84.126639 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -261.982857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.982857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.048086 (E_RNA) where: Base-Base interactions energy: -188.454 where: short stacking energy: -81.627 Base-Backbone interact. energy: -0.605 local terms energy: -83.988740 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 11.065 (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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -249.008790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.008790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.770032 (E_RNA) where: Base-Base interactions energy: -179.374 where: short stacking energy: -75.355 Base-Backbone interact. energy: -0.001 local terms energy: -79.395361 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 9.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -243.095412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.095412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.546456 (E_RNA) where: Base-Base interactions energy: -173.299 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.279 local terms energy: -78.967794 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -234.502269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.502269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.410660 (E_RNA) where: Base-Base interactions energy: -168.275 where: short stacking energy: -64.127 Base-Backbone interact. energy: -0.050 local terms energy: -76.085023 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 9.908 (S_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: 269 Temperature: 1.300000 Total energy: -227.997446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.997446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.959936 (E_RNA) where: Base-Base interactions energy: -162.761 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.004 local terms energy: -75.194859 where: bonds (distance) C4'-P energy: -8.717 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 9.962 (S_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: -193.430091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.430091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.743660 (E_RNA) where: Base-Base interactions energy: -135.778 where: short stacking energy: -50.049 Base-Backbone interact. energy: -0.059 local terms energy: -67.906340 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 10.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -278.730935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.730935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.170428 (E_RNA) where: Base-Base interactions energy: -205.594 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.005 local terms energy: -82.571234 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 9.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -262.212481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.212481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.221081 (E_RNA) where: Base-Base interactions energy: -186.679 where: short stacking energy: -79.320 Base-Backbone interact. energy: -0.002 local terms energy: -84.540896 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 9.009 (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: 270 Temperature: 1.000000 Total energy: -261.086941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.086941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.618186 (E_RNA) where: Base-Base interactions energy: -180.294 where: short stacking energy: -78.359 Base-Backbone interact. energy: -0.047 local terms energy: -91.276432 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 10.531 (S_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: 270 Temperature: 1.050000 Total energy: -252.747748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.747748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.571900 (E_RNA) where: Base-Base interactions energy: -177.961 where: short stacking energy: -74.381 Base-Backbone interact. energy: -0.010 local terms energy: -84.600595 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -255.505845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.505845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.855364 (E_RNA) where: Base-Base interactions energy: -177.814 where: short stacking energy: -79.401 Base-Backbone interact. energy: -0.405 local terms energy: -86.636595 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 9.350 (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: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -246.754215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.754215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.097713 (E_RNA) where: Base-Base interactions energy: -177.947 where: short stacking energy: -75.911 Base-Backbone interact. energy: -0.907 local terms energy: -78.243895 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 10.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -242.920842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.920842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.919455 (E_RNA) where: Base-Base interactions energy: -162.695 where: short stacking energy: -76.442 Base-Backbone interact. energy: -0.049 local terms energy: -90.175146 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 9.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -244.948600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.948600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.371328 (E_RNA) where: Base-Base interactions energy: -171.447 where: short stacking energy: -78.759 Base-Backbone interact. energy: -0.000 local terms energy: -81.923849 where: bonds (distance) C4'-P energy: -8.747 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 8.423 (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: 270 Temperature: 1.300000 Total energy: -233.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.477138 (E_RNA) where: Base-Base interactions energy: -170.644 where: short stacking energy: -72.837 Base-Backbone interact. energy: -0.161 local terms energy: -70.672356 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -5.452 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 8.383 (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: 270 Temperature: 1.350000 Total energy: -224.898654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.898654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.354396 (E_RNA) where: Base-Base interactions energy: -159.899 where: short stacking energy: -66.001 Base-Backbone interact. energy: -0.309 local terms energy: -74.146692 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 9.456 (S_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: 271 Temperature: 0.900000 Total energy: -277.953372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.953372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.144498 (E_RNA) where: Base-Base interactions energy: -200.872 where: short stacking energy: -82.501 Base-Backbone interact. energy: -0.002 local terms energy: -86.270424 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -263.070723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.070723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.099575 (E_RNA) where: Base-Base interactions energy: -183.130 where: short stacking energy: -83.521 Base-Backbone interact. energy: -0.002 local terms energy: -89.967542 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 10.029 (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: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -277.221544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.221544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.809814 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -89.588 Base-Backbone interact. energy: -0.302 local terms energy: -85.266122 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 9.588 (S_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: 271 Temperature: 1.050000 Total energy: -263.767869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.767869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.213537 (E_RNA) where: Base-Base interactions energy: -187.571 where: short stacking energy: -82.348 Base-Backbone interact. energy: 0.219 local terms energy: -85.861165 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -265.072588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.072588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.568415 (E_RNA) where: Base-Base interactions energy: -195.801 where: short stacking energy: -81.964 Base-Backbone interact. energy: 0.464 local terms energy: -79.232034 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 9.496 (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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -249.434357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.434357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.030893 (E_RNA) where: Base-Base interactions energy: -167.204 where: short stacking energy: -73.784 Base-Backbone interact. energy: -0.102 local terms energy: -90.724599 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -244.688138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.688138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.458003 (E_RNA) where: Base-Base interactions energy: -172.776 where: short stacking energy: -75.403 Base-Backbone interact. energy: -0.081 local terms energy: -82.600185 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 10.770 (S_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: 271 Temperature: 1.250000 Total energy: -249.175160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.175160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.917158 (E_RNA) where: Base-Base interactions energy: -173.821 where: short stacking energy: -82.034 Base-Backbone interact. energy: -0.011 local terms energy: -84.085023 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -221.754177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.754177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.658242 (E_RNA) where: Base-Base interactions energy: -154.451 where: short stacking energy: -75.422 Base-Backbone interact. energy: -0.062 local terms energy: -76.145449 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -231.472080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.472080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.221326 (E_RNA) where: Base-Base interactions energy: -168.454 where: short stacking energy: -68.682 Base-Backbone interact. energy: 1.115 local terms energy: -73.882325 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -269.895692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.895692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.453319 (E_RNA) where: Base-Base interactions energy: -192.753 where: short stacking energy: -79.416 Base-Backbone interact. energy: 0.253 local terms energy: -87.953341 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 10.558 (S_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: 272 Temperature: 0.950000 Total energy: -266.688987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.688987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.169688 (E_RNA) where: Base-Base interactions energy: -189.462 where: short stacking energy: -75.976 Base-Backbone interact. energy: -0.191 local terms energy: -87.516210 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -265.174999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.174999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.509118 (E_RNA) where: Base-Base interactions energy: -195.686 where: short stacking energy: -80.975 Base-Backbone interact. energy: -0.006 local terms energy: -78.817268 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -255.993788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.993788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.400419 (E_RNA) where: Base-Base interactions energy: -184.787 where: short stacking energy: -77.425 Base-Backbone interact. energy: 0.590 local terms energy: -82.204008 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 10.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -269.858295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.858295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.779283 (E_RNA) where: Base-Base interactions energy: -203.803 where: short stacking energy: -77.261 Base-Backbone interact. energy: -0.015 local terms energy: -74.962072 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 8.921 (S_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: 272 Temperature: 1.150000 Total energy: -251.994956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.994956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.910043 (E_RNA) where: Base-Base interactions energy: -181.306 where: short stacking energy: -79.025 Base-Backbone interact. energy: -0.001 local terms energy: -80.603637 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -239.648672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.648672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.384561 (E_RNA) where: Base-Base interactions energy: -166.183 where: short stacking energy: -69.107 Base-Backbone interact. energy: -0.069 local terms energy: -82.132243 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 8.736 (S_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: 272 Temperature: 1.250000 Total energy: -239.864528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.864528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.925240 (E_RNA) where: Base-Base interactions energy: -174.667 where: short stacking energy: -79.999 Base-Backbone interact. energy: -0.212 local terms energy: -75.046187 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 10.061 (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: 272 Temperature: 1.300000 Total energy: -249.156189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.156189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.381069 (E_RNA) where: Base-Base interactions energy: -177.922 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.062 local terms energy: -80.397063 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -231.220695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.220695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.258550 (E_RNA) where: Base-Base interactions energy: -167.143 where: short stacking energy: -67.821 Base-Backbone interact. energy: -0.866 local terms energy: -73.249769 where: bonds (distance) C4'-P energy: -7.252 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 10.038 (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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -280.655888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.655888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.843411 (E_RNA) where: Base-Base interactions energy: -205.868 where: short stacking energy: -85.163 Base-Backbone interact. energy: -0.002 local terms energy: -83.973681 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -280.034550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.034550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.451510 (E_RNA) where: Base-Base interactions energy: -201.772 where: short stacking energy: -84.359 Base-Backbone interact. energy: -0.036 local terms energy: -86.643735 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 8.417 (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: 273 Temperature: 1.000000 Total energy: -259.051366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.051366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.194114 (E_RNA) where: Base-Base interactions energy: -181.155 where: short stacking energy: -79.463 Base-Backbone interact. energy: -0.005 local terms energy: -87.034003 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -277.762557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.762557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.977485 (E_RNA) where: Base-Base interactions energy: -201.878 where: short stacking energy: -86.698 Base-Backbone interact. energy: -0.001 local terms energy: -85.097842 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 9.215 (S_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: 273 Temperature: 1.100000 Total energy: -250.798921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.798921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.923093 (E_RNA) where: Base-Base interactions energy: -171.550 where: short stacking energy: -75.742 Base-Backbone interact. energy: -0.187 local terms energy: -88.186838 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -248.092930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.092930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.019314 (E_RNA) where: Base-Base interactions energy: -172.149 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.001 local terms energy: -84.869792 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -238.724669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.724669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.438051 (E_RNA) where: Base-Base interactions energy: -167.785 where: short stacking energy: -69.756 Base-Backbone interact. energy: 0.690 local terms energy: -84.342191 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 12.713 (S_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: -241.622124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.622124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.536805 (E_RNA) where: Base-Base interactions energy: -167.650 where: short stacking energy: -68.038 Base-Backbone interact. energy: -0.001 local terms energy: -82.886695 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 8.915 (S_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: 273 Temperature: 1.300000 Total energy: -236.904011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.904011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.075661 (E_RNA) where: Base-Base interactions energy: -174.923 where: short stacking energy: -64.327 Base-Backbone interact. energy: -0.099 local terms energy: -73.053404 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 11.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -230.147624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.147624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.814022 (E_RNA) where: Base-Base interactions energy: -162.822 where: short stacking energy: -77.016 Base-Backbone interact. energy: -0.006 local terms energy: -76.985887 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 9.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -282.457542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.457542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.734320 (E_RNA) where: Base-Base interactions energy: -210.391 where: short stacking energy: -88.748 Base-Backbone interact. energy: -0.004 local terms energy: -82.339294 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -279.489233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.489233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.410660 (E_RNA) where: Base-Base interactions energy: -204.624 where: short stacking energy: -89.369 Base-Backbone interact. energy: -0.003 local terms energy: -82.783022 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 7.921 (S_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: 274 Temperature: 1.000000 Total energy: -279.884302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.884302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.415036 (E_RNA) where: Base-Base interactions energy: -205.109 where: short stacking energy: -86.216 Base-Backbone interact. energy: -0.108 local terms energy: -83.198211 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -258.460695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.460695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.212348 (E_RNA) where: Base-Base interactions energy: -186.174 where: short stacking energy: -86.027 Base-Backbone interact. energy: -0.059 local terms energy: -80.978777 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -265.886135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.886135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.794490 (E_RNA) where: Base-Base interactions energy: -187.866 where: short stacking energy: -79.617 Base-Backbone interact. energy: -0.020 local terms energy: -86.908857 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -240.341472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.341472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.269719 (E_RNA) where: Base-Base interactions energy: -170.789 where: short stacking energy: -71.803 Base-Backbone interact. energy: -0.094 local terms energy: -78.386903 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 8.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -245.200505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.200505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.234698 (E_RNA) where: Base-Base interactions energy: -178.095 where: short stacking energy: -77.405 Base-Backbone interact. energy: -0.015 local terms energy: -76.124952 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -10.596 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 9.034 (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: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -235.661332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.661332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.997552 (E_RNA) where: Base-Base interactions energy: -162.637 where: short stacking energy: -63.190 Base-Backbone interact. energy: -0.230 local terms energy: -83.130626 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -245.596587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.596587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.645998 (E_RNA) where: Base-Base interactions energy: -174.725 where: short stacking energy: -75.318 Base-Backbone interact. energy: -0.592 local terms energy: -79.329558 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 9.049 (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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -195.493556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.493556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.613353 (E_RNA) where: Base-Base interactions energy: -138.412 where: short stacking energy: -55.481 Base-Backbone interact. energy: -0.484 local terms energy: -65.717337 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -281.812193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.812193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.313196 (E_RNA) where: Base-Base interactions energy: -212.268 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.152 local terms energy: -80.893155 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -3.839 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 11.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -275.916050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.916050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.434530 (E_RNA) where: Base-Base interactions energy: -204.944 where: short stacking energy: -84.008 Base-Backbone interact. energy: -0.022 local terms energy: -80.468284 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -277.413643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.413643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.240785 (E_RNA) where: Base-Base interactions energy: -205.019 where: short stacking energy: -88.032 Base-Backbone interact. energy: -0.001 local terms energy: -81.221487 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -265.354811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.354811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.689327 (E_RNA) where: Base-Base interactions energy: -180.270 where: short stacking energy: -75.584 Base-Backbone interact. energy: -0.011 local terms energy: -94.408974 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -252.257450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.257450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.218082 (E_RNA) where: Base-Base interactions energy: -177.593 where: short stacking energy: -83.309 Base-Backbone interact. energy: -0.631 local terms energy: -82.994056 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 8.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -238.399170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.399170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.277363 (E_RNA) where: Base-Base interactions energy: -174.231 where: short stacking energy: -68.130 Base-Backbone interact. energy: -0.103 local terms energy: -72.942860 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -255.056730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.056730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.330197 (E_RNA) where: Base-Base interactions energy: -181.757 where: short stacking energy: -74.512 Base-Backbone interact. energy: -0.017 local terms energy: -82.556132 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -242.890544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.890544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.033599 (E_RNA) where: Base-Base interactions energy: -184.266 where: short stacking energy: -87.165 Base-Backbone interact. energy: -0.002 local terms energy: -66.765896 where: bonds (distance) C4'-P energy: -7.122 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 8.143 (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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -243.680566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.680566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.622425 (E_RNA) where: Base-Base interactions energy: -176.388 where: short stacking energy: -78.751 Base-Backbone interact. energy: -0.002 local terms energy: -78.232342 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 10.942 (S_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: 275 Temperature: 1.350000 Total energy: -165.832018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.832018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.672987 (E_RNA) where: Base-Base interactions energy: -113.052 where: short stacking energy: -58.757 Base-Backbone interact. energy: -0.007 local terms energy: -63.613649 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -6.725 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 10.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -286.019834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.019834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.202604 (E_RNA) where: Base-Base interactions energy: -207.371 where: short stacking energy: -82.000 Base-Backbone interact. energy: -0.003 local terms energy: -88.828648 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -279.176815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.176815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.716660 (E_RNA) where: Base-Base interactions energy: -200.934 where: short stacking energy: -87.216 Base-Backbone interact. energy: -0.005 local terms energy: -87.777800 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 9.540 (S_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: 276 Temperature: 1.000000 Total energy: -273.511565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.511565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.392414 (E_RNA) where: Base-Base interactions energy: -202.821 where: short stacking energy: -83.284 Base-Backbone interact. energy: 0.731 local terms energy: -80.302076 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -260.617730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.617730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.913103 (E_RNA) where: Base-Base interactions energy: -184.711 where: short stacking energy: -77.767 Base-Backbone interact. energy: -0.000 local terms energy: -85.201493 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -254.982759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.982759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.912395 (E_RNA) where: Base-Base interactions energy: -180.911 where: short stacking energy: -85.847 Base-Backbone interact. energy: -0.224 local terms energy: -83.777248 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 9.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -242.478764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.478764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.916858 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.001 local terms energy: -78.664418 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 9.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -246.937335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.937335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.823687 (E_RNA) where: Base-Base interactions energy: -178.553 where: short stacking energy: -81.786 Base-Backbone interact. energy: 0.388 local terms energy: -78.658511 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -9.638 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 9.886 (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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -243.092261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.092261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.794593 (E_RNA) where: Base-Base interactions energy: -177.431 where: short stacking energy: -73.029 Base-Backbone interact. energy: -0.005 local terms energy: -75.358730 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -226.452489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.452489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.944767 (E_RNA) where: Base-Base interactions energy: -163.927 where: short stacking energy: -73.915 Base-Backbone interact. energy: -0.023 local terms energy: -70.994538 where: bonds (distance) C4'-P energy: -6.764 bonds (distance) P-C4' energy: -10.232 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 8.492 (S_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: 276 Temperature: 1.350000 Total energy: -193.480775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.480775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.955000 (E_RNA) where: Base-Base interactions energy: -135.863 where: short stacking energy: -58.506 Base-Backbone interact. energy: -0.786 local terms energy: -64.306451 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -10.643 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -285.114381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.114381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.240606 (E_RNA) where: Base-Base interactions energy: -208.965 where: short stacking energy: -86.691 Base-Backbone interact. energy: -0.154 local terms energy: -86.122108 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 10.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -280.980937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.980937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.646774 (E_RNA) where: Base-Base interactions energy: -204.347 where: short stacking energy: -84.478 Base-Backbone interact. energy: -0.293 local terms energy: -87.006191 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 10.666 (S_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: 277 Temperature: 1.000000 Total energy: -262.402801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.402801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.161582 (E_RNA) where: Base-Base interactions energy: -189.051 where: short stacking energy: -79.769 Base-Backbone interact. energy: 0.934 local terms energy: -84.044716 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -256.979448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.979448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.553094 (E_RNA) where: Base-Base interactions energy: -178.381 where: short stacking energy: -76.591 Base-Backbone interact. energy: -0.399 local terms energy: -88.773725 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 10.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -258.928236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.928236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.696452 (E_RNA) where: Base-Base interactions energy: -182.559 where: short stacking energy: -84.039 Base-Backbone interact. energy: -0.022 local terms energy: -86.115347 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -247.876859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.876859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.623089 (E_RNA) where: Base-Base interactions energy: -182.067 where: short stacking energy: -78.531 Base-Backbone interact. energy: -0.022 local terms energy: -75.534228 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -9.839 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -234.372304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.372304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.958967 (E_RNA) where: Base-Base interactions energy: -164.395 where: short stacking energy: -75.674 Base-Backbone interact. energy: -0.043 local terms energy: -78.521203 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -236.260271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.260271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.828123 (E_RNA) where: Base-Base interactions energy: -167.298 where: short stacking energy: -69.214 Base-Backbone interact. energy: -0.002 local terms energy: -78.528365 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -224.887577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.887577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.976061 (E_RNA) where: Base-Base interactions energy: -159.631 where: short stacking energy: -69.530 Base-Backbone interact. energy: -0.012 local terms energy: -74.332994 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -207.083743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.083743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.040164 (E_RNA) where: Base-Base interactions energy: -152.495 where: short stacking energy: -56.187 Base-Backbone interact. energy: 0.080 local terms energy: -62.625437 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -9.980 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -272.467287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.467287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.944432 (E_RNA) where: Base-Base interactions energy: -188.762 where: short stacking energy: -81.353 Base-Backbone interact. energy: -0.003 local terms energy: -93.179742 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -278.908417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.908417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.046324 (E_RNA) where: Base-Base interactions energy: -204.459 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.003 local terms energy: -83.583944 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -272.081810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.081810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.540008 (E_RNA) where: Base-Base interactions energy: -202.522 where: short stacking energy: -75.491 Base-Backbone interact. energy: -0.054 local terms energy: -77.964580 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -259.183341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.183341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.960592 (E_RNA) where: Base-Base interactions energy: -181.373 where: short stacking energy: -79.228 Base-Backbone interact. energy: -0.001 local terms energy: -86.587209 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -250.931148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.931148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.305118 (E_RNA) where: Base-Base interactions energy: -172.227 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.001 local terms energy: -88.077906 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -255.128811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.128811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.483662 (E_RNA) where: Base-Base interactions energy: -181.026 where: short stacking energy: -75.118 Base-Backbone interact. energy: 1.587 local terms energy: -86.044695 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 10.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -244.284482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.284482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.882681 (E_RNA) where: Base-Base interactions energy: -174.017 where: short stacking energy: -77.075 Base-Backbone interact. energy: -0.003 local terms energy: -79.862485 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -242.190178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.190178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.117692 (E_RNA) where: Base-Base interactions energy: -173.322 where: short stacking energy: -71.349 Base-Backbone interact. energy: -0.320 local terms energy: -78.475949 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 9.928 (S_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: 278 Temperature: 1.300000 Total energy: -206.594616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.594616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.390801 (E_RNA) where: Base-Base interactions energy: -157.671 where: short stacking energy: -62.390 Base-Backbone interact. energy: -0.065 local terms energy: -58.654576 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -11.061 flat angles C4'-P-C4' energy: -5.820 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -222.655339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.655339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.208388 (E_RNA) where: Base-Base interactions energy: -162.028 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.035 local terms energy: -68.145189 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -10.579 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -272.022048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.022048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.406340 (E_RNA) where: Base-Base interactions energy: -191.232 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.166 local terms energy: -91.008483 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 10.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -276.784202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.784202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.193032 (E_RNA) where: Base-Base interactions energy: -203.202 where: short stacking energy: -85.659 Base-Backbone interact. energy: -0.016 local terms energy: -81.975071 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -270.898437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.898437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.475465 (E_RNA) where: Base-Base interactions energy: -196.120 where: short stacking energy: -77.564 Base-Backbone interact. energy: -0.007 local terms energy: -84.348375 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 9.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -256.313755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.313755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.247496 (E_RNA) where: Base-Base interactions energy: -182.986 where: short stacking energy: -81.645 Base-Backbone interact. energy: -0.589 local terms energy: -83.672898 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 10.934 (S_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: 279 Temperature: 1.100000 Total energy: -256.605593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.605593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.690858 (E_RNA) where: Base-Base interactions energy: -192.316 where: short stacking energy: -74.240 Base-Backbone interact. energy: -0.271 local terms energy: -74.104049 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 10.085 (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: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -246.899611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.899611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.789082 (E_RNA) where: Base-Base interactions energy: -174.674 where: short stacking energy: -74.136 Base-Backbone interact. energy: 0.696 local terms energy: -81.811229 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -241.961381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.961381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.648279 (E_RNA) where: Base-Base interactions energy: -171.023 where: short stacking energy: -71.972 Base-Backbone interact. energy: -0.002 local terms energy: -81.622799 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 10.687 (S_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: 279 Temperature: 1.250000 Total energy: -237.647182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.647182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.493539 (E_RNA) where: Base-Base interactions energy: -174.410 where: short stacking energy: -74.516 Base-Backbone interact. energy: -0.012 local terms energy: -73.071136 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 9.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -220.986685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.986685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.472908 (E_RNA) where: Base-Base interactions energy: -157.828 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.016 local terms energy: -75.628893 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -4.012 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 12.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -216.951680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.951680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.220969 (E_RNA) where: Base-Base interactions energy: -162.923 where: short stacking energy: -70.583 Base-Backbone interact. energy: -0.387 local terms energy: -63.910652 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -9.623 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 10.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -268.084548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.084548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.703024 (E_RNA) where: Base-Base interactions energy: -198.047 where: short stacking energy: -78.675 Base-Backbone interact. energy: 0.076 local terms energy: -78.731838 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 8.618 (S_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: 280 Temperature: 0.950000 Total energy: -268.735239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.345394 (E_RNA) where: Base-Base interactions energy: -188.813 where: short stacking energy: -88.090 Base-Backbone interact. energy: -0.003 local terms energy: -89.528969 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -266.886806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.886806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.802074 (E_RNA) where: Base-Base interactions energy: -186.804 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.000 local terms energy: -89.997766 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -265.391412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.391412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.865067 (E_RNA) where: Base-Base interactions energy: -193.525 where: short stacking energy: -85.075 Base-Backbone interact. energy: -0.011 local terms energy: -82.328890 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 10.474 (S_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: 280 Temperature: 1.100000 Total energy: -253.428364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.428364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.581139 (E_RNA) where: Base-Base interactions energy: -185.205 where: short stacking energy: -77.529 Base-Backbone interact. energy: -0.002 local terms energy: -77.373831 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -253.176168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.176168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.095818 (E_RNA) where: Base-Base interactions energy: -182.145 where: short stacking energy: -73.966 Base-Backbone interact. energy: -0.025 local terms energy: -82.925455 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 11.920 (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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -251.139448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.139448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.442315 (E_RNA) where: Base-Base interactions energy: -172.810 where: short stacking energy: -83.461 Base-Backbone interact. energy: -0.005 local terms energy: -87.627752 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -241.064746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.064746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.796061 (E_RNA) where: Base-Base interactions energy: -173.353 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.042 local terms energy: -77.401497 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 9.731 (S_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: 280 Temperature: 1.300000 Total energy: -228.524480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.524480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.636801 (E_RNA) where: Base-Base interactions energy: -173.308 where: short stacking energy: -58.229 Base-Backbone interact. energy: 0.651 local terms energy: -65.979999 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -10.309 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 10.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -206.311431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.311431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.410892 (E_RNA) where: Base-Base interactions energy: -139.435 where: short stacking energy: -55.126 Base-Backbone interact. energy: -1.031 local terms energy: -76.944661 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 11.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -273.312519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.312519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.862244 (E_RNA) where: Base-Base interactions energy: -193.576 where: short stacking energy: -86.891 Base-Backbone interact. energy: 0.165 local terms energy: -89.451444 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 9.550 (S_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: 281 Temperature: 0.950000 Total energy: -265.848207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.848207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.637686 (E_RNA) where: Base-Base interactions energy: -186.057 where: short stacking energy: -85.988 Base-Backbone interact. energy: -0.012 local terms energy: -89.569355 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 9.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -262.004099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.004099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.565231 (E_RNA) where: Base-Base interactions energy: -189.917 where: short stacking energy: -79.358 Base-Backbone interact. energy: 0.141 local terms energy: -80.789362 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 8.561 (S_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: 281 Temperature: 1.050000 Total energy: -257.978498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.978498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.162566 (E_RNA) where: Base-Base interactions energy: -179.046 where: short stacking energy: -76.683 Base-Backbone interact. energy: -0.577 local terms energy: -87.539957 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -255.105501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.105501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.890310 (E_RNA) where: Base-Base interactions energy: -182.779 where: short stacking energy: -77.187 Base-Backbone interact. energy: -0.246 local terms energy: -81.865355 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 9.785 (S_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: 281 Temperature: 1.150000 Total energy: -246.140880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.140880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.017047 (E_RNA) where: Base-Base interactions energy: -179.791 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.104 local terms energy: -76.122264 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 9.876 (S_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: 281 Temperature: 1.200000 Total energy: -256.079564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.079564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.936211 (E_RNA) where: Base-Base interactions energy: -182.058 where: short stacking energy: -80.522 Base-Backbone interact. energy: -0.002 local terms energy: -83.876622 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 9.857 (S_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: 281 Temperature: 1.250000 Total energy: -237.244850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.244850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.158173 (E_RNA) where: Base-Base interactions energy: -177.833 where: short stacking energy: -76.754 Base-Backbone interact. energy: -0.073 local terms energy: -68.252728 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -8.684 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -225.942192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.942192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.664184 (E_RNA) where: Base-Base interactions energy: -168.975 where: short stacking energy: -70.311 Base-Backbone interact. energy: -0.400 local terms energy: -67.290028 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -207.338496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.338496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.438131 (E_RNA) where: Base-Base interactions energy: -143.608 where: short stacking energy: -64.492 Base-Backbone interact. energy: -0.107 local terms energy: -75.722814 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 12.100 (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: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -276.493733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.493733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.408027 (E_RNA) where: Base-Base interactions energy: -189.575 where: short stacking energy: -81.670 Base-Backbone interact. energy: -0.066 local terms energy: -95.766768 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 8.914 (S_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: 282 Temperature: 0.950000 Total energy: -263.409120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.409120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.580446 (E_RNA) where: Base-Base interactions energy: -184.741 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.005 local terms energy: -86.834496 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -254.225570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.225570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.905365 (E_RNA) where: Base-Base interactions energy: -182.123 where: short stacking energy: -79.862 Base-Backbone interact. energy: -0.116 local terms energy: -81.666679 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -250.774646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.774646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.392552 (E_RNA) where: Base-Base interactions energy: -186.022 where: short stacking energy: -74.809 Base-Backbone interact. energy: -0.084 local terms energy: -74.286504 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 9.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -243.163319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.163319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.423419 (E_RNA) where: Base-Base interactions energy: -185.750 where: short stacking energy: -73.003 Base-Backbone interact. energy: -0.126 local terms energy: -66.547229 where: bonds (distance) C4'-P energy: -8.458 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 9.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -250.474048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.474048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.769229 (E_RNA) where: Base-Base interactions energy: -186.510 where: short stacking energy: -80.500 Base-Backbone interact. energy: -0.001 local terms energy: -74.258053 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -239.303957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.303957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.466284 (E_RNA) where: Base-Base interactions energy: -168.668 where: short stacking energy: -68.812 Base-Backbone interact. energy: -0.073 local terms energy: -80.724723 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 10.162 (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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -244.639130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.639130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.566837 (E_RNA) where: Base-Base interactions energy: -171.852 where: short stacking energy: -76.542 Base-Backbone interact. energy: -0.123 local terms energy: -82.591589 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 9.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -226.984918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.984918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.276342 (E_RNA) where: Base-Base interactions energy: -166.395 where: short stacking energy: -70.685 Base-Backbone interact. energy: -0.023 local terms energy: -70.859094 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -229.476492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.476492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.065238 (E_RNA) where: Base-Base interactions energy: -170.755 where: short stacking energy: -77.963 Base-Backbone interact. energy: -0.002 local terms energy: -68.307986 where: bonds (distance) C4'-P energy: -5.388 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 9.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -271.528963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.528963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.318270 (E_RNA) where: Base-Base interactions energy: -188.206 where: short stacking energy: -81.728 Base-Backbone interact. energy: -0.001 local terms energy: -94.110782 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 10.789 (S_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: 283 Temperature: 0.950000 Total energy: -280.091554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.091554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.621407 (E_RNA) where: Base-Base interactions energy: -207.069 where: short stacking energy: -87.542 Base-Backbone interact. energy: -0.095 local terms energy: -82.457402 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 9.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -270.374983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.374983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.087019 (E_RNA) where: Base-Base interactions energy: -203.105 where: short stacking energy: -83.256 Base-Backbone interact. energy: -0.505 local terms energy: -76.476868 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -258.020896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.020896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.484320 (E_RNA) where: Base-Base interactions energy: -189.112 where: short stacking energy: -83.250 Base-Backbone interact. energy: -0.006 local terms energy: -78.365709 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -257.598060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.598060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.819938 (E_RNA) where: Base-Base interactions energy: -179.628 where: short stacking energy: -79.864 Base-Backbone interact. energy: -0.039 local terms energy: -88.152903 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -246.148774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.148774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.681583 (E_RNA) where: Base-Base interactions energy: -184.236 where: short stacking energy: -75.564 Base-Backbone interact. energy: -0.053 local terms energy: -72.393277 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -253.153770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.153770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.073835 (E_RNA) where: Base-Base interactions energy: -172.018 where: short stacking energy: -73.576 Base-Backbone interact. energy: -0.023 local terms energy: -90.032474 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -212.530549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.530549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.724726 (E_RNA) where: Base-Base interactions energy: -154.301 where: short stacking energy: -58.519 Base-Backbone interact. energy: 0.150 local terms energy: -69.573317 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 11.194 (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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -229.459371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.459371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.852405 (E_RNA) where: Base-Base interactions energy: -164.670 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.006 local terms energy: -73.176418 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -211.748613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.748613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.560430 (E_RNA) where: Base-Base interactions energy: -148.226 where: short stacking energy: -60.677 Base-Backbone interact. energy: -0.098 local terms energy: -74.236521 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -277.087791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.087791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.599185 (E_RNA) where: Base-Base interactions energy: -191.618 where: short stacking energy: -85.767 Base-Backbone interact. energy: -0.035 local terms energy: -94.947129 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -261.479642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.479642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.636511 (E_RNA) where: Base-Base interactions energy: -187.299 where: short stacking energy: -82.901 Base-Backbone interact. energy: -0.282 local terms energy: -84.055925 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -272.748806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.748806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.056214 (E_RNA) where: Base-Base interactions energy: -194.457 where: short stacking energy: -80.227 Base-Backbone interact. energy: -0.007 local terms energy: -87.591616 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -270.525998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.525998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.108711 (E_RNA) where: Base-Base interactions energy: -197.123 where: short stacking energy: -83.280 Base-Backbone interact. energy: -0.013 local terms energy: -82.972182 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 9.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -257.566362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.566362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.217423 (E_RNA) where: Base-Base interactions energy: -178.914 where: short stacking energy: -78.883 Base-Backbone interact. energy: -0.006 local terms energy: -88.297453 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -246.244021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.244021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.195236 (E_RNA) where: Base-Base interactions energy: -178.486 where: short stacking energy: -81.012 Base-Backbone interact. energy: -0.005 local terms energy: -76.704178 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -235.077607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.077607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.594202 (E_RNA) where: Base-Base interactions energy: -162.721 where: short stacking energy: -70.415 Base-Backbone interact. energy: -0.389 local terms energy: -83.484035 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -245.141180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.141180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.234611 (E_RNA) where: Base-Base interactions energy: -170.949 where: short stacking energy: -71.872 Base-Backbone interact. energy: 2.106 local terms energy: -85.391618 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -236.187850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.187850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.746214 (E_RNA) where: Base-Base interactions energy: -180.076 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.028 local terms energy: -65.641406 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -1.852 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -208.343060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.343060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.232051 (E_RNA) where: Base-Base interactions energy: -138.227 where: short stacking energy: -62.372 Base-Backbone interact. energy: -0.051 local terms energy: -80.954197 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 10.889 (S_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: 285 Temperature: 0.900000 Total energy: -277.348818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.348818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.970322 (E_RNA) where: Base-Base interactions energy: -199.836 where: short stacking energy: -87.028 Base-Backbone interact. energy: -0.009 local terms energy: -86.125725 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 8.622 (S_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: 285 Temperature: 0.950000 Total energy: -274.901691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.901691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.397291 (E_RNA) where: Base-Base interactions energy: -197.442 where: short stacking energy: -83.214 Base-Backbone interact. energy: -0.002 local terms energy: -86.953739 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 9.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -268.594489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.594489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.929300 (E_RNA) where: Base-Base interactions energy: -190.749 where: short stacking energy: -78.355 Base-Backbone interact. energy: -0.006 local terms energy: -88.173672 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -258.376754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.376754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.962133 (E_RNA) where: Base-Base interactions energy: -176.232 where: short stacking energy: -73.119 Base-Backbone interact. energy: -0.128 local terms energy: -90.602281 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 8.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -270.482772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.482772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.239974 (E_RNA) where: Base-Base interactions energy: -195.145 where: short stacking energy: -83.188 Base-Backbone interact. energy: -0.036 local terms energy: -84.059068 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -239.139895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.139895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.944595 (E_RNA) where: Base-Base interactions energy: -166.398 where: short stacking energy: -75.547 Base-Backbone interact. energy: -0.002 local terms energy: -81.545371 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 8.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -225.607427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.607427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.851426 (E_RNA) where: Base-Base interactions energy: -161.491 where: short stacking energy: -75.597 Base-Backbone interact. energy: -0.009 local terms energy: -74.351414 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -233.091239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.091239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.161191 (E_RNA) where: Base-Base interactions energy: -179.605 where: short stacking energy: -77.385 Base-Backbone interact. energy: 1.002 local terms energy: -63.558957 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -1.639 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 9.070 (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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -221.694252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.694252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.988665 (E_RNA) where: Base-Base interactions energy: -167.573 where: short stacking energy: -69.081 Base-Backbone interact. energy: -0.576 local terms energy: -66.839151 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -10.456 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -3.145 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 13.294 (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: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -195.393677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.393677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.442243 (E_RNA) where: Base-Base interactions energy: -143.114 where: short stacking energy: -60.564 Base-Backbone interact. energy: -0.084 local terms energy: -63.244076 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 11.049 (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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -265.178632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.178632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.996598 (E_RNA) where: Base-Base interactions energy: -179.293 where: short stacking energy: -74.641 Base-Backbone interact. energy: 0.190 local terms energy: -94.894059 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -263.606372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.606372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.656768 (E_RNA) where: Base-Base interactions energy: -181.043 where: short stacking energy: -76.789 Base-Backbone interact. energy: 0.134 local terms energy: -92.747684 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -264.973801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.973801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.425279 (E_RNA) where: Base-Base interactions energy: -196.106 where: short stacking energy: -76.763 Base-Backbone interact. energy: -0.049 local terms energy: -78.270633 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -261.955908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.955908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.366953 (E_RNA) where: Base-Base interactions energy: -187.327 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.012 local terms energy: -84.028206 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -264.459851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.459851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.694657 (E_RNA) where: Base-Base interactions energy: -185.126 where: short stacking energy: -78.719 Base-Backbone interact. energy: -0.029 local terms energy: -88.540387 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -246.396502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.396502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.002814 (E_RNA) where: Base-Base interactions energy: -178.114 where: short stacking energy: -68.988 Base-Backbone interact. energy: -0.434 local terms energy: -76.454915 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -244.390050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.390050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.272481 (E_RNA) where: Base-Base interactions energy: -174.579 where: short stacking energy: -74.527 Base-Backbone interact. energy: -0.001 local terms energy: -78.692393 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -208.212917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.212917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.875168 (E_RNA) where: Base-Base interactions energy: -156.014 where: short stacking energy: -67.417 Base-Backbone interact. energy: -0.063 local terms energy: -60.798299 where: bonds (distance) C4'-P energy: -7.308 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -207.962800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.962800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.360795 (E_RNA) where: Base-Base interactions energy: -155.145 where: short stacking energy: -53.650 Base-Backbone interact. energy: -0.568 local terms energy: -64.647760 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -10.497 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 12.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -220.001708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.001708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.539789 (E_RNA) where: Base-Base interactions energy: -146.922 where: short stacking energy: -65.442 Base-Backbone interact. energy: -0.718 local terms energy: -81.899980 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -262.037020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.037020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.209502 (E_RNA) where: Base-Base interactions energy: -182.927 where: short stacking energy: -83.611 Base-Backbone interact. energy: 0.556 local terms energy: -88.838916 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -261.738418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.738418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.531020 (E_RNA) where: Base-Base interactions energy: -181.228 where: short stacking energy: -79.487 Base-Backbone interact. energy: -0.001 local terms energy: -89.301316 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -270.116668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.116668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.156790 (E_RNA) where: Base-Base interactions energy: -208.844 where: short stacking energy: -84.871 Base-Backbone interact. energy: -0.007 local terms energy: -69.305380 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -259.937901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.937901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.153586 (E_RNA) where: Base-Base interactions energy: -182.177 where: short stacking energy: -81.057 Base-Backbone interact. energy: -0.000 local terms energy: -86.976123 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 9.216 (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: 287 Temperature: 1.100000 Total energy: -250.373667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.373667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.598312 (E_RNA) where: Base-Base interactions energy: -173.650 where: short stacking energy: -69.912 Base-Backbone interact. energy: -0.012 local terms energy: -88.936149 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 12.225 (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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -255.826391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.826391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.813577 (E_RNA) where: Base-Base interactions energy: -181.076 where: short stacking energy: -79.045 Base-Backbone interact. energy: 0.637 local terms energy: -84.374806 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 8.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -238.507163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.507163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.816338 (E_RNA) where: Base-Base interactions energy: -170.644 where: short stacking energy: -73.595 Base-Backbone interact. energy: -0.647 local terms energy: -77.526011 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 10.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -234.845470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.845470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.192046 (E_RNA) where: Base-Base interactions energy: -174.649 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.004 local terms energy: -68.539210 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -187.786414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.786414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.803943 (E_RNA) where: Base-Base interactions energy: -129.414 where: short stacking energy: -52.343 Base-Backbone interact. energy: -0.359 local terms energy: -72.030636 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 14.018 (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: 287 Temperature: 1.350000 Total energy: -201.732383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.732383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.378789 (E_RNA) where: Base-Base interactions energy: -137.455 where: short stacking energy: -58.186 Base-Backbone interact. energy: 0.218 local terms energy: -74.142075 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -267.447415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.447415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.750896 (E_RNA) where: Base-Base interactions energy: -194.936 where: short stacking energy: -85.247 Base-Backbone interact. energy: -0.107 local terms energy: -81.707831 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -273.419171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.419171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.082929 (E_RNA) where: Base-Base interactions energy: -199.520 where: short stacking energy: -86.036 Base-Backbone interact. energy: -0.004 local terms energy: -83.559649 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 9.664 (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: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -264.776053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.776053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.021576 (E_RNA) where: Base-Base interactions energy: -192.684 where: short stacking energy: -80.980 Base-Backbone interact. energy: -0.025 local terms energy: -82.311683 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 10.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -257.155537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.155537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.180948 (E_RNA) where: Base-Base interactions energy: -186.035 where: short stacking energy: -77.442 Base-Backbone interact. energy: 0.765 local terms energy: -81.911724 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 10.025 (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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -249.755348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.755348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.510353 (E_RNA) where: Base-Base interactions energy: -173.271 where: short stacking energy: -77.110 Base-Backbone interact. energy: -0.002 local terms energy: -86.236442 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 9.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -257.783219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.783219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.251632 (E_RNA) where: Base-Base interactions energy: -181.974 where: short stacking energy: -73.908 Base-Backbone interact. energy: -0.047 local terms energy: -85.230345 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 9.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -236.680486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.680486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.777400 (E_RNA) where: Base-Base interactions energy: -168.934 where: short stacking energy: -67.050 Base-Backbone interact. energy: -0.321 local terms energy: -78.521705 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 11.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -240.963495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.963495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.877325 (E_RNA) where: Base-Base interactions energy: -174.135 where: short stacking energy: -74.572 Base-Backbone interact. energy: -0.081 local terms energy: -76.660986 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -183.406709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.406709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.289050 (E_RNA) where: Base-Base interactions energy: -129.135 where: short stacking energy: -49.688 Base-Backbone interact. energy: -1.717 local terms energy: -63.436714 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 10.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -212.925104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.925104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.186704 (E_RNA) where: Base-Base interactions energy: -151.397 where: short stacking energy: -69.991 Base-Backbone interact. energy: -0.101 local terms energy: -69.688951 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -7.310 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -279.074464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.074464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.654642 (E_RNA) where: Base-Base interactions energy: -206.045 where: short stacking energy: -84.350 Base-Backbone interact. energy: -0.111 local terms energy: -82.498336 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 9.580 (S_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: 289 Temperature: 0.950000 Total energy: -281.945325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.945325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.228862 (E_RNA) where: Base-Base interactions energy: -206.894 where: short stacking energy: -84.245 Base-Backbone interact. energy: -0.215 local terms energy: -84.119586 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -267.570828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.570828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.241821 (E_RNA) where: Base-Base interactions energy: -187.888 where: short stacking energy: -81.462 Base-Backbone interact. energy: -0.579 local terms energy: -88.774689 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 9.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -264.862520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.862520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.681365 (E_RNA) where: Base-Base interactions energy: -194.015 where: short stacking energy: -83.755 Base-Backbone interact. energy: -0.212 local terms energy: -79.454574 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 8.819 (S_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: 289 Temperature: 1.100000 Total energy: -253.530844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.530844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.549901 (E_RNA) where: Base-Base interactions energy: -188.044 where: short stacking energy: -78.345 Base-Backbone interact. energy: -0.003 local terms energy: -74.502641 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 9.019 (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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -241.493115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.493115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.718788 (E_RNA) where: Base-Base interactions energy: -168.831 where: short stacking energy: -77.628 Base-Backbone interact. energy: -0.022 local terms energy: -81.866566 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 9.226 (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: 289 Temperature: 1.200000 Total energy: -219.452401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.452401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.613910 (E_RNA) where: Base-Base interactions energy: -157.473 where: short stacking energy: -65.578 Base-Backbone interact. energy: -0.020 local terms energy: -73.121306 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 11.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -217.655296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.655296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.313170 (E_RNA) where: Base-Base interactions energy: -159.605 where: short stacking energy: -72.254 Base-Backbone interact. energy: -0.117 local terms energy: -67.591398 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 9.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -235.136611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.136611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.929275 (E_RNA) where: Base-Base interactions energy: -165.785 where: short stacking energy: -73.833 Base-Backbone interact. energy: 1.778 local terms energy: -80.922363 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -184.914063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.914063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.380247 (E_RNA) where: Base-Base interactions energy: -146.227 where: short stacking energy: -60.307 Base-Backbone interact. energy: -0.620 local terms energy: -52.533084 where: bonds (distance) C4'-P energy: -8.216 bonds (distance) P-C4' energy: -10.497 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 14.466 (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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -285.448712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.448712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.811997 (E_RNA) where: Base-Base interactions energy: -208.246 where: short stacking energy: -88.525 Base-Backbone interact. energy: -0.472 local terms energy: -87.093699 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -276.062554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.062554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.897577 (E_RNA) where: Base-Base interactions energy: -202.336 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.023 local terms energy: -82.538520 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -260.633779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.633779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.770859 (E_RNA) where: Base-Base interactions energy: -190.160 where: short stacking energy: -78.610 Base-Backbone interact. energy: 1.851 local terms energy: -81.462300 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 9.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -269.017962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.017962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.883333 (E_RNA) where: Base-Base interactions energy: -198.112 where: short stacking energy: -77.598 Base-Backbone interact. energy: -0.002 local terms energy: -79.769213 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 8.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -258.176144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.176144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.024981 (E_RNA) where: Base-Base interactions energy: -182.152 where: short stacking energy: -78.681 Base-Backbone interact. energy: -1.026 local terms energy: -85.847451 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 10.849 (S_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: 290 Temperature: 1.150000 Total energy: -239.547368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.547368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.437662 (E_RNA) where: Base-Base interactions energy: -165.496 where: short stacking energy: -71.433 Base-Backbone interact. energy: -0.239 local terms energy: -83.702616 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -236.656107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.656107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.109032 (E_RNA) where: Base-Base interactions energy: -174.385 where: short stacking energy: -79.732 Base-Backbone interact. energy: -0.098 local terms energy: -71.625653 where: bonds (distance) C4'-P energy: -8.309 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 9.453 (S_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: 290 Temperature: 1.250000 Total energy: -222.657987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.657987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.159530 (E_RNA) where: Base-Base interactions energy: -163.203 where: short stacking energy: -77.005 Base-Backbone interact. energy: -0.027 local terms energy: -69.930042 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -8.402 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -222.354604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.354604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.817306 (E_RNA) where: Base-Base interactions energy: -156.151 where: short stacking energy: -56.721 Base-Backbone interact. energy: -0.090 local terms energy: -74.576912 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 8.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -232.344351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.344351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.280055 (E_RNA) where: Base-Base interactions energy: -160.234 where: short stacking energy: -66.753 Base-Backbone interact. energy: -0.090 local terms energy: -81.956648 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 9.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -282.167635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.167635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.484879 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -81.225 Base-Backbone interact. energy: -0.008 local terms energy: -86.233075 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -281.144301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.144301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.632084 (E_RNA) where: Base-Base interactions energy: -210.364 where: short stacking energy: -82.637 Base-Backbone interact. energy: -0.602 local terms energy: -78.666589 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 8.488 (S_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: 291 Temperature: 1.000000 Total energy: -279.401115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.401115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.118507 (E_RNA) where: Base-Base interactions energy: -199.876 where: short stacking energy: -82.239 Base-Backbone interact. energy: -0.038 local terms energy: -89.203906 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 9.717 (S_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: 291 Temperature: 1.050000 Total energy: -257.475509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.475509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.721444 (E_RNA) where: Base-Base interactions energy: -181.735 where: short stacking energy: -84.017 Base-Backbone interact. energy: 0.145 local terms energy: -85.131149 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -265.293026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.293026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.451069 (E_RNA) where: Base-Base interactions energy: -184.143 where: short stacking energy: -82.941 Base-Backbone interact. energy: -0.000 local terms energy: -90.307948 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -244.211767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.211767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.329277 (E_RNA) where: Base-Base interactions energy: -170.719 where: short stacking energy: -75.689 Base-Backbone interact. energy: -0.010 local terms energy: -83.600707 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -248.067071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.067071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.336766 (E_RNA) where: Base-Base interactions energy: -174.994 where: short stacking energy: -71.573 Base-Backbone interact. energy: -0.062 local terms energy: -83.281042 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 10.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -241.560082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.560082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.754963 (E_RNA) where: Base-Base interactions energy: -170.133 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.000 local terms energy: -79.621671 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 8.195 (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: 291 Temperature: 1.300000 Total energy: -214.701989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.701989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.452742 (E_RNA) where: Base-Base interactions energy: -157.439 where: short stacking energy: -65.194 Base-Backbone interact. energy: -0.594 local terms energy: -65.419515 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -6.098 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 8.751 (S_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: 291 Temperature: 1.350000 Total energy: -213.312632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.312632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.633150 (E_RNA) where: Base-Base interactions energy: -151.846 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.205 local terms energy: -70.582725 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -278.456616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.456616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.723680 (E_RNA) where: Base-Base interactions energy: -200.799 where: short stacking energy: -85.051 Base-Backbone interact. energy: -0.098 local terms energy: -85.827318 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 8.267 (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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -279.569104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.569104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.221624 (E_RNA) where: Base-Base interactions energy: -199.945 where: short stacking energy: -78.158 Base-Backbone interact. energy: -0.015 local terms energy: -88.262146 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -274.594266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.594266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.502806 (E_RNA) where: Base-Base interactions energy: -202.828 where: short stacking energy: -85.320 Base-Backbone interact. energy: -0.503 local terms energy: -81.172398 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -4.386 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 9.909 (S_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: 292 Temperature: 1.050000 Total energy: -256.085024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.085024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.690354 (E_RNA) where: Base-Base interactions energy: -181.391 where: short stacking energy: -72.393 Base-Backbone interact. energy: -0.659 local terms energy: -83.640490 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -248.913246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.913246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.242638 (E_RNA) where: Base-Base interactions energy: -171.568 where: short stacking energy: -77.314 Base-Backbone interact. energy: -0.009 local terms energy: -87.665412 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 10.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -245.954884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.954884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.077572 (E_RNA) where: Base-Base interactions energy: -174.976 where: short stacking energy: -76.002 Base-Backbone interact. energy: -0.008 local terms energy: -81.093126 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 10.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -235.293230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.293230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.050372 (E_RNA) where: Base-Base interactions energy: -170.109 where: short stacking energy: -71.763 Base-Backbone interact. energy: -0.119 local terms energy: -74.822038 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 9.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -232.748274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.748274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.849651 (E_RNA) where: Base-Base interactions energy: -171.091 where: short stacking energy: -69.073 Base-Backbone interact. energy: -0.097 local terms energy: -69.661746 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -2.406 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 8.101 (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: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -239.956302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.956302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.995817 (E_RNA) where: Base-Base interactions energy: -169.857 where: short stacking energy: -77.758 Base-Backbone interact. energy: -0.007 local terms energy: -79.131861 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -201.419726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.419726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.963274 (E_RNA) where: Base-Base interactions energy: -144.726 where: short stacking energy: -64.041 Base-Backbone interact. energy: -0.001 local terms energy: -68.235634 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 11.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -268.436502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.436502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.603607 (E_RNA) where: Base-Base interactions energy: -182.709 where: short stacking energy: -83.260 Base-Backbone interact. energy: -0.299 local terms energy: -94.595430 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -269.446074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.446074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.293844 (E_RNA) where: Base-Base interactions energy: -185.501 where: short stacking energy: -83.554 Base-Backbone interact. energy: -0.001 local terms energy: -92.792699 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -275.307306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.307306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.561880 (E_RNA) where: Base-Base interactions energy: -202.486 where: short stacking energy: -83.516 Base-Backbone interact. energy: -0.025 local terms energy: -82.050193 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -259.243678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.243678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.980964 (E_RNA) where: Base-Base interactions energy: -185.967 where: short stacking energy: -75.965 Base-Backbone interact. energy: -0.012 local terms energy: -84.001709 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 10.737 (S_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: -255.880218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.880218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.838163 (E_RNA) where: Base-Base interactions energy: -182.403 where: short stacking energy: -78.930 Base-Backbone interact. energy: 0.291 local terms energy: -82.726021 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -255.054410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.054410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.250841 (E_RNA) where: Base-Base interactions energy: -178.390 where: short stacking energy: -75.094 Base-Backbone interact. energy: -0.122 local terms energy: -84.739677 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -248.441104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.441104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.699731 (E_RNA) where: Base-Base interactions energy: -179.753 where: short stacking energy: -70.832 Base-Backbone interact. energy: -0.015 local terms energy: -77.931553 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 9.259 (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: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -228.691138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.691138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.986861 (E_RNA) where: Base-Base interactions energy: -164.564 where: short stacking energy: -65.628 Base-Backbone interact. energy: 0.239 local terms energy: -72.661023 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 8.296 (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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -236.680221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.680221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.818486 (E_RNA) where: Base-Base interactions energy: -162.964 where: short stacking energy: -70.164 Base-Backbone interact. energy: -0.005 local terms energy: -84.849048 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 11.138 (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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -230.112299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.112299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.760598 (E_RNA) where: Base-Base interactions energy: -168.778 where: short stacking energy: -75.697 Base-Backbone interact. energy: -0.002 local terms energy: -69.980986 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -272.180362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.180362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.109376 (E_RNA) where: Base-Base interactions energy: -186.304 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.001 local terms energy: -94.805260 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -264.264296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.264296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.911780 (E_RNA) where: Base-Base interactions energy: -184.309 where: short stacking energy: -81.641 Base-Backbone interact. energy: -0.131 local terms energy: -88.471497 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -262.004245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.004245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.945222 (E_RNA) where: Base-Base interactions energy: -181.280 where: short stacking energy: -80.732 Base-Backbone interact. energy: -0.042 local terms energy: -90.623191 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 9.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -275.259901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.259901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.385277 (E_RNA) where: Base-Base interactions energy: -203.074 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.681 local terms energy: -80.630859 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 9.125 (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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -252.399620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.399620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.761803 (E_RNA) where: Base-Base interactions energy: -180.154 where: short stacking energy: -80.827 Base-Backbone interact. energy: -0.008 local terms energy: -81.599535 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -250.269534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.269534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.972516 (E_RNA) where: Base-Base interactions energy: -189.741 where: short stacking energy: -82.742 Base-Backbone interact. energy: -0.000 local terms energy: -70.231354 where: bonds (distance) C4'-P energy: -6.150 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 9.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -252.050189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.050189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.692797 (E_RNA) where: Base-Base interactions energy: -177.883 where: short stacking energy: -77.972 Base-Backbone interact. energy: -0.001 local terms energy: -83.808922 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -239.317088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.317088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.826400 (E_RNA) where: Base-Base interactions energy: -163.925 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.012 local terms energy: -84.889496 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -229.278970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.278970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.152847 (E_RNA) where: Base-Base interactions energy: -174.098 where: short stacking energy: -80.589 Base-Backbone interact. energy: 0.012 local terms energy: -66.067000 where: bonds (distance) C4'-P energy: -8.423 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 10.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -209.066388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.066388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.014420 (E_RNA) where: Base-Base interactions energy: -153.354 where: short stacking energy: -61.097 Base-Backbone interact. energy: -0.025 local terms energy: -63.635032 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -1.712 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 7.948 (S_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: 295 Temperature: 0.900000 Total energy: -262.819688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.819688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.933971 (E_RNA) where: Base-Base interactions energy: -186.490 where: short stacking energy: -83.881 Base-Backbone interact. energy: -0.564 local terms energy: -85.880586 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 10.114 (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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -276.177427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.177427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.362698 (E_RNA) where: Base-Base interactions energy: -200.920 where: short stacking energy: -87.529 Base-Backbone interact. energy: -0.005 local terms energy: -84.437799 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -276.596264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.596264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.596937 (E_RNA) where: Base-Base interactions energy: -195.147 where: short stacking energy: -83.667 Base-Backbone interact. energy: -0.001 local terms energy: -89.448475 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -269.189024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.189024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.266205 (E_RNA) where: Base-Base interactions energy: -193.534 where: short stacking energy: -84.361 Base-Backbone interact. energy: -0.002 local terms energy: -84.730701 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -257.081973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.081973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.110886 (E_RNA) where: Base-Base interactions energy: -180.571 where: short stacking energy: -84.454 Base-Backbone interact. energy: -0.001 local terms energy: -85.539265 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -250.042746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.042746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.683824 (E_RNA) where: Base-Base interactions energy: -178.319 where: short stacking energy: -70.164 Base-Backbone interact. energy: -0.316 local terms energy: -80.048214 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -239.767809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.767809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.118855 (E_RNA) where: Base-Base interactions energy: -177.997 where: short stacking energy: -76.078 Base-Backbone interact. energy: -0.104 local terms energy: -71.018653 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -237.954110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.954110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.775947 (E_RNA) where: Base-Base interactions energy: -175.681 where: short stacking energy: -74.114 Base-Backbone interact. energy: 0.857 local terms energy: -71.951940 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 8.822 (S_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: -231.083816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.083816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.946812 (E_RNA) where: Base-Base interactions energy: -167.385 where: short stacking energy: -79.472 Base-Backbone interact. energy: -0.001 local terms energy: -74.560716 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 10.863 (S_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: 295 Temperature: 1.350000 Total energy: -211.588665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.588665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.293249 (E_RNA) where: Base-Base interactions energy: -151.460 where: short stacking energy: -66.556 Base-Backbone interact. energy: -0.281 local terms energy: -69.552085 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 9.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -277.697915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.697915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.667348 (E_RNA) where: Base-Base interactions energy: -195.127 where: short stacking energy: -82.431 Base-Backbone interact. energy: -0.001 local terms energy: -90.539539 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -264.808011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.808011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.617252 (E_RNA) where: Base-Base interactions energy: -193.227 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.085 local terms energy: -81.304704 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -278.063259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.063259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.866295 (E_RNA) where: Base-Base interactions energy: -203.995 where: short stacking energy: -90.143 Base-Backbone interact. energy: -0.121 local terms energy: -83.750420 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 9.803 (S_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: 296 Temperature: 1.050000 Total energy: -251.385766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.385766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.584558 (E_RNA) where: Base-Base interactions energy: -175.521 where: short stacking energy: -75.226 Base-Backbone interact. energy: -0.009 local terms energy: -86.054203 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -244.114058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.114058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.583983 (E_RNA) where: Base-Base interactions energy: -171.868 where: short stacking energy: -65.689 Base-Backbone interact. energy: -0.001 local terms energy: -81.715050 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 9.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -251.838544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.838544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.053225 (E_RNA) where: Base-Base interactions energy: -178.520 where: short stacking energy: -75.505 Base-Backbone interact. energy: -0.071 local terms energy: -85.461416 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 12.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -248.491293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.491293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.155647 (E_RNA) where: Base-Base interactions energy: -171.670 where: short stacking energy: -80.277 Base-Backbone interact. energy: -0.599 local terms energy: -84.886267 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 8.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -228.859179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.859179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.689765 (E_RNA) where: Base-Base interactions energy: -157.560 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.130 local terms energy: -82.999658 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 11.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -227.066323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.066323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.692981 (E_RNA) where: Base-Base interactions energy: -167.361 where: short stacking energy: -77.887 Base-Backbone interact. energy: 0.449 local terms energy: -68.781574 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -227.299031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.299031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.324947 (E_RNA) where: Base-Base interactions energy: -164.399 where: short stacking energy: -67.281 Base-Backbone interact. energy: -0.105 local terms energy: -71.821255 where: bonds (distance) C4'-P energy: -6.415 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -284.732954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.732954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.852710 (E_RNA) where: Base-Base interactions energy: -207.663 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.329 local terms energy: -85.860055 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 9.120 (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: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -280.267962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.267962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.689635 (E_RNA) where: Base-Base interactions energy: -204.162 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.005 local terms energy: -85.522253 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -259.034227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.034227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.990264 (E_RNA) where: Base-Base interactions energy: -174.718 where: short stacking energy: -74.382 Base-Backbone interact. energy: -0.081 local terms energy: -93.191441 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 8.956 (S_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: -257.682100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.682100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.232490 (E_RNA) where: Base-Base interactions energy: -181.472 where: short stacking energy: -78.987 Base-Backbone interact. energy: 1.276 local terms energy: -87.036451 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 9.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -251.916785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.916785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.114810 (E_RNA) where: Base-Base interactions energy: -178.311 where: short stacking energy: -70.754 Base-Backbone interact. energy: -0.211 local terms energy: -82.593145 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -245.369020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.369020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.893385 (E_RNA) where: Base-Base interactions energy: -179.369 where: short stacking energy: -77.601 Base-Backbone interact. energy: -0.001 local terms energy: -75.522659 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 9.524 (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: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -247.674749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.674749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.819941 (E_RNA) where: Base-Base interactions energy: -177.117 where: short stacking energy: -73.511 Base-Backbone interact. energy: -0.449 local terms energy: -83.254168 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 13.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -234.726791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.726791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.642893 (E_RNA) where: Base-Base interactions energy: -175.907 where: short stacking energy: -71.915 Base-Backbone interact. energy: -0.273 local terms energy: -68.463189 where: bonds (distance) C4'-P energy: -6.917 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 9.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -225.759958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.759958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.215960 (E_RNA) where: Base-Base interactions energy: -156.481 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.021 local terms energy: -78.714432 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -203.673451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.673451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.510119 (E_RNA) where: Base-Base interactions energy: -150.030 where: short stacking energy: -67.371 Base-Backbone interact. energy: -0.012 local terms energy: -62.467964 where: bonds (distance) C4'-P energy: -7.066 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -2.968 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 8.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -281.030066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.030066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.741262 (E_RNA) where: Base-Base interactions energy: -203.984 where: short stacking energy: -87.945 Base-Backbone interact. energy: -0.005 local terms energy: -86.752190 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 9.711 (S_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: 298 Temperature: 0.950000 Total energy: -279.204630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.204630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.980995 (E_RNA) where: Base-Base interactions energy: -204.344 where: short stacking energy: -87.660 Base-Backbone interact. energy: -0.003 local terms energy: -84.634337 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 9.776 (S_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: -266.581508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.581508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.066962 (E_RNA) where: Base-Base interactions energy: -190.707 where: short stacking energy: -82.188 Base-Backbone interact. energy: -0.228 local terms energy: -87.131720 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 11.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -275.079235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.079235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.789685 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -92.224 Base-Backbone interact. energy: -0.000 local terms energy: -88.722365 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. 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: -255.191435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.191435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.714698 (E_RNA) where: Base-Base interactions energy: -176.110 where: short stacking energy: -73.481 Base-Backbone interact. energy: 0.640 local terms energy: -89.244161 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -248.425067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.425067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.080218 (E_RNA) where: Base-Base interactions energy: -178.953 where: short stacking energy: -80.237 Base-Backbone interact. energy: -0.003 local terms energy: -78.123873 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 8.655 (S_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: 298 Temperature: 1.200000 Total energy: -240.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.131595 (E_RNA) where: Base-Base interactions energy: -171.975 where: short stacking energy: -74.014 Base-Backbone interact. energy: -0.002 local terms energy: -78.153860 where: bonds (distance) C4'-P energy: -9.542 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -245.501100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.501100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.492879 (E_RNA) where: Base-Base interactions energy: -173.920 where: short stacking energy: -68.684 Base-Backbone interact. energy: -0.486 local terms energy: -81.087430 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 9.992 (S_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: 298 Temperature: 1.300000 Total energy: -225.876527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.876527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.647644 (E_RNA) where: Base-Base interactions energy: -159.214 where: short stacking energy: -70.529 Base-Backbone interact. energy: -0.014 local terms energy: -76.418679 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -200.731081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.731081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.556665 (E_RNA) where: Base-Base interactions energy: -149.943 where: short stacking energy: -57.333 Base-Backbone interact. energy: -0.397 local terms energy: -64.216062 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 13.826 (S_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: 299 Temperature: 0.900000 Total energy: -281.035620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.035620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.059777 (E_RNA) where: Base-Base interactions energy: -206.806 where: short stacking energy: -88.413 Base-Backbone interact. energy: -0.596 local terms energy: -83.657994 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 10.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -277.696611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.696611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.879008 (E_RNA) where: Base-Base interactions energy: -208.518 where: short stacking energy: -84.412 Base-Backbone interact. energy: -0.005 local terms energy: -78.355661 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -279.425729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.425729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.324852 (E_RNA) where: Base-Base interactions energy: -199.099 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.000 local terms energy: -89.225544 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -260.309229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.309229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.087103 (E_RNA) where: Base-Base interactions energy: -184.694 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.008 local terms energy: -84.385569 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 8.778 (S_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: 299 Temperature: 1.100000 Total energy: -255.515832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.515832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.098952 (E_RNA) where: Base-Base interactions energy: -178.988 where: short stacking energy: -73.355 Base-Backbone interact. energy: -0.002 local terms energy: -87.109245 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 10.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -241.989811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.989811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.562171 (E_RNA) where: Base-Base interactions energy: -167.474 where: short stacking energy: -67.212 Base-Backbone interact. energy: -0.003 local terms energy: -85.085267 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 10.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -248.948488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.948488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.456213 (E_RNA) where: Base-Base interactions energy: -184.854 where: short stacking energy: -75.321 Base-Backbone interact. energy: -0.140 local terms energy: -73.463140 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 9.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -233.157377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.157377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.426530 (E_RNA) where: Base-Base interactions energy: -159.283 where: short stacking energy: -66.356 Base-Backbone interact. energy: -0.127 local terms energy: -84.015979 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 10.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -231.487508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.487508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.144607 (E_RNA) where: Base-Base interactions energy: -166.878 where: short stacking energy: -78.310 Base-Backbone interact. energy: -0.274 local terms energy: -73.992652 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 9.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -209.098048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.098048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.721957 (E_RNA) where: Base-Base interactions energy: -140.398 where: short stacking energy: -60.902 Base-Backbone interact. energy: 0.442 local terms energy: -78.765728 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 9.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -281.805143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.805143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.166440 (E_RNA) where: Base-Base interactions energy: -203.233 where: short stacking energy: -84.160 Base-Backbone interact. energy: -0.002 local terms energy: -88.931085 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 10.361 (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: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -274.539566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.539566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.652962 (E_RNA) where: Base-Base interactions energy: -193.695 where: short stacking energy: -80.379 Base-Backbone interact. energy: -0.001 local terms energy: -89.956692 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 9.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -262.496880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.496880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.973457 (E_RNA) where: Base-Base interactions energy: -181.316 where: short stacking energy: -78.551 Base-Backbone interact. energy: 0.230 local terms energy: -90.887843 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -270.732868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.732868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.151322 (E_RNA) where: Base-Base interactions energy: -199.989 where: short stacking energy: -86.103 Base-Backbone interact. energy: 0.486 local terms energy: -80.647998 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 9.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -251.216535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.216535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.259006 (E_RNA) where: Base-Base interactions energy: -176.575 where: short stacking energy: -79.324 Base-Backbone interact. energy: -0.001 local terms energy: -84.682872 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 10.042 (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: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -261.106830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.106830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.595794 (E_RNA) where: Base-Base interactions energy: -191.142 where: short stacking energy: -78.588 Base-Backbone interact. energy: 0.425 local terms energy: -79.878544 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -239.860169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.860169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.915655 (E_RNA) where: Base-Base interactions energy: -170.579 where: short stacking energy: -68.637 Base-Backbone interact. energy: -0.295 local terms energy: -80.041542 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 11.055 (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: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -236.250668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.250668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.558802 (E_RNA) where: Base-Base interactions energy: -164.219 where: short stacking energy: -66.835 Base-Backbone interact. energy: -0.012 local terms energy: -80.327594 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -242.325830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.325830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.467288 (E_RNA) where: Base-Base interactions energy: -175.021 where: short stacking energy: -70.066 Base-Backbone interact. energy: -0.139 local terms energy: -76.306768 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 9.141 (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: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -230.723459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.723459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.638891 (E_RNA) where: Base-Base interactions energy: -166.393 where: short stacking energy: -65.664 Base-Backbone interact. energy: -0.032 local terms energy: -75.213766 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 10.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -282.095532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.095532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.578458 (E_RNA) where: Base-Base interactions energy: -203.659 where: short stacking energy: -86.980 Base-Backbone interact. energy: -0.001 local terms energy: -87.918521 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 9.483 (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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -263.758429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.758429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.622108 (E_RNA) where: Base-Base interactions energy: -182.459 where: short stacking energy: -82.761 Base-Backbone interact. energy: -0.022 local terms energy: -89.140579 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -265.092186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.092186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.455920 (E_RNA) where: Base-Base interactions energy: -183.803 where: short stacking energy: -83.094 Base-Backbone interact. energy: -0.090 local terms energy: -90.562622 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -258.489585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.489585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.777386 (E_RNA) where: Base-Base interactions energy: -179.586 where: short stacking energy: -81.009 Base-Backbone interact. energy: -0.001 local terms energy: -89.190664 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 10.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -264.681339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.681339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.052670 (E_RNA) where: Base-Base interactions energy: -196.932 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.014 local terms energy: -76.106854 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -248.175153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.175153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.064486 (E_RNA) where: Base-Base interactions energy: -173.829 where: short stacking energy: -73.914 Base-Backbone interact. energy: -0.193 local terms energy: -84.042341 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 9.889 (S_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: 301 Temperature: 1.200000 Total energy: -245.570360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.570360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.661473 (E_RNA) where: Base-Base interactions energy: -174.229 where: short stacking energy: -70.603 Base-Backbone interact. energy: -0.614 local terms energy: -78.818377 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 8.091 (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: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -240.857223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.857223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.586829 (E_RNA) where: Base-Base interactions energy: -176.628 where: short stacking energy: -71.911 Base-Backbone interact. energy: -0.101 local terms energy: -73.858060 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 9.730 (S_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: 301 Temperature: 1.300000 Total energy: -230.921032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.921032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.916454 (E_RNA) where: Base-Base interactions energy: -165.844 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.031 local terms energy: -75.041381 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -222.332484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.332484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.673367 (E_RNA) where: Base-Base interactions energy: -162.971 where: short stacking energy: -74.714 Base-Backbone interact. energy: -0.122 local terms energy: -70.580402 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -1.920 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 11.341 (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: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -278.940357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.940357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.576948 (E_RNA) where: Base-Base interactions energy: -190.176 where: short stacking energy: -85.956 Base-Backbone interact. energy: -0.002 local terms energy: -97.399486 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 8.637 (S_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: 302 Temperature: 0.950000 Total energy: -285.048963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.048963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.904564 (E_RNA) where: Base-Base interactions energy: -208.844 where: short stacking energy: -89.837 Base-Backbone interact. energy: -0.001 local terms energy: -86.060248 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -271.575103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.575103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.818476 (E_RNA) where: Base-Base interactions energy: -198.748 where: short stacking energy: -81.975 Base-Backbone interact. energy: 0.194 local terms energy: -82.263624 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -259.696406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.696406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.469543 (E_RNA) where: Base-Base interactions energy: -178.545 where: short stacking energy: -79.098 Base-Backbone interact. energy: -0.000 local terms energy: -89.924341 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -243.946438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.946438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.193871 (E_RNA) where: Base-Base interactions energy: -173.840 where: short stacking energy: -70.940 Base-Backbone interact. energy: -0.056 local terms energy: -79.297867 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 9.247 (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: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -245.953011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.953011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.763599 (E_RNA) where: Base-Base interactions energy: -169.746 where: short stacking energy: -70.368 Base-Backbone interact. energy: -0.090 local terms energy: -84.927602 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -241.655321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.655321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.873106 (E_RNA) where: Base-Base interactions energy: -176.002 where: short stacking energy: -74.233 Base-Backbone interact. energy: -0.132 local terms energy: -75.739081 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -237.532108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.532108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.610253 (E_RNA) where: Base-Base interactions energy: -161.856 where: short stacking energy: -69.078 Base-Backbone interact. energy: -0.035 local terms energy: -83.719730 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 8.078 (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: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -223.342998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.342998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.441237 (E_RNA) where: Base-Base interactions energy: -154.821 where: short stacking energy: -57.518 Base-Backbone interact. energy: -0.188 local terms energy: -75.432086 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 7.098 (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: 302 Temperature: 1.350000 Total energy: -217.638866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.638866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.538680 (E_RNA) where: Base-Base interactions energy: -164.142 where: short stacking energy: -62.416 Base-Backbone interact. energy: -0.061 local terms energy: -62.336272 where: bonds (distance) C4'-P energy: -8.239 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -271.217802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.217802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.842741 (E_RNA) where: Base-Base interactions energy: -187.105 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.072 local terms energy: -93.665457 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 9.625 (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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -266.517959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.517959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.280742 (E_RNA) where: Base-Base interactions energy: -186.013 where: short stacking energy: -80.193 Base-Backbone interact. energy: -0.032 local terms energy: -89.236107 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 8.763 (S_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: -259.385741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.385741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.786495 (E_RNA) where: Base-Base interactions energy: -180.551 where: short stacking energy: -75.112 Base-Backbone interact. energy: -0.045 local terms energy: -88.191013 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -271.143224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.143224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.858604 (E_RNA) where: Base-Base interactions energy: -193.394 where: short stacking energy: -78.769 Base-Backbone interact. energy: -0.008 local terms energy: -87.456356 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -250.256063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.256063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.197147 (E_RNA) where: Base-Base interactions energy: -176.310 where: short stacking energy: -74.970 Base-Backbone interact. energy: -0.199 local terms energy: -82.688339 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 8.941 (S_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: 303 Temperature: 1.150000 Total energy: -261.578600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.578600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.345825 (E_RNA) where: Base-Base interactions energy: -186.964 where: short stacking energy: -84.810 Base-Backbone interact. energy: -0.010 local terms energy: -82.371316 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 7.767 (S_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: -251.852621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.852621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.189919 (E_RNA) where: Base-Base interactions energy: -167.582 where: short stacking energy: -69.698 Base-Backbone interact. energy: -0.013 local terms energy: -93.594775 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -244.389435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.389435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.289042 (E_RNA) where: Base-Base interactions energy: -175.261 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.113 local terms energy: -78.914733 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -230.778475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.778475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.536207 (E_RNA) where: Base-Base interactions energy: -164.242 where: short stacking energy: -73.080 Base-Backbone interact. energy: -0.201 local terms energy: -76.093355 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -228.910071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.910071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.606893 (E_RNA) where: Base-Base interactions energy: -168.289 where: short stacking energy: -72.036 Base-Backbone interact. energy: 1.189 local terms energy: -70.506962 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -7.083 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -274.159314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.159314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.377599 (E_RNA) where: Base-Base interactions energy: -195.280 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.012 local terms energy: -88.085995 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -278.156657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.156657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.130856 (E_RNA) where: Base-Base interactions energy: -203.093 where: short stacking energy: -83.444 Base-Backbone interact. energy: -0.030 local terms energy: -85.007779 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -274.475615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.475615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.382525 (E_RNA) where: Base-Base interactions energy: -203.379 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.007 local terms energy: -79.996304 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -254.381238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.381238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.469615 (E_RNA) where: Base-Base interactions energy: -181.990 where: short stacking energy: -77.654 Base-Backbone interact. energy: -0.002 local terms energy: -82.476951 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 10.088 (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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -255.237747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.237747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.972701 (E_RNA) where: Base-Base interactions energy: -182.923 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.005 local terms energy: -82.043896 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 9.735 (S_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: 304 Temperature: 1.150000 Total energy: -232.083720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.083720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.920528 (E_RNA) where: Base-Base interactions energy: -167.238 where: short stacking energy: -70.576 Base-Backbone interact. energy: 0.485 local terms energy: -76.167350 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -7.410 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 10.837 (S_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: -229.774226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.774226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.786953 (E_RNA) where: Base-Base interactions energy: -163.377 where: short stacking energy: -72.284 Base-Backbone interact. energy: -0.001 local terms energy: -74.408825 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 8.013 (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: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -243.853141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.853141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.444039 (E_RNA) where: Base-Base interactions energy: -174.975 where: short stacking energy: -69.280 Base-Backbone interact. energy: -0.137 local terms energy: -78.331734 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -236.861866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.861866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.372331 (E_RNA) where: Base-Base interactions energy: -164.524 where: short stacking energy: -61.269 Base-Backbone interact. energy: -0.000 local terms energy: -81.847421 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -215.248538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.248538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.106753 (E_RNA) where: Base-Base interactions energy: -152.607 where: short stacking energy: -68.648 Base-Backbone interact. energy: -0.287 local terms energy: -73.212021 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 10.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -268.220800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.220800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.398194 (E_RNA) where: Base-Base interactions energy: -185.837 where: short stacking energy: -80.936 Base-Backbone interact. energy: -0.001 local terms energy: -91.560680 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -276.078900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.078900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.329162 (E_RNA) where: Base-Base interactions energy: -209.219 where: short stacking energy: -88.880 Base-Backbone interact. energy: -0.032 local terms energy: -77.078117 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -3.154 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 10.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -268.083381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.083381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.634834 (E_RNA) where: Base-Base interactions energy: -188.281 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.002 local terms energy: -88.352611 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -259.764950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.764950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.111447 (E_RNA) where: Base-Base interactions energy: -184.972 where: short stacking energy: -78.288 Base-Backbone interact. energy: 0.474 local terms energy: -84.613355 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -252.265968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.265968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.873545 (E_RNA) where: Base-Base interactions energy: -179.644 where: short stacking energy: -77.637 Base-Backbone interact. energy: -0.003 local terms energy: -82.226728 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. 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: -239.293297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.293297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.435870 (E_RNA) where: Base-Base interactions energy: -163.011 where: short stacking energy: -67.580 Base-Backbone interact. energy: -0.014 local terms energy: -85.410766 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 9.143 (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: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -211.783840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.783840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.534854 (E_RNA) where: Base-Base interactions energy: -150.190 where: short stacking energy: -62.367 Base-Backbone interact. energy: -0.002 local terms energy: -72.343468 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 10.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -227.769156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.769156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.468562 (E_RNA) where: Base-Base interactions energy: -162.931 where: short stacking energy: -64.060 Base-Backbone interact. energy: -0.103 local terms energy: -72.434817 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 7.699 (S_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: 305 Temperature: 1.300000 Total energy: -216.305810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.305810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.711191 (E_RNA) where: Base-Base interactions energy: -154.500 where: short stacking energy: -62.120 Base-Backbone interact. energy: -0.377 local terms energy: -72.833903 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 11.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -223.488797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.488797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.131396 (E_RNA) where: Base-Base interactions energy: -148.310 where: short stacking energy: -69.074 Base-Backbone interact. energy: -0.308 local terms energy: -84.513600 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -268.870221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.870221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.274628 (E_RNA) where: Base-Base interactions energy: -184.922 where: short stacking energy: -82.904 Base-Backbone interact. energy: -0.006 local terms energy: -93.346824 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 9.404 (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: 306 Temperature: 0.950000 Total energy: -270.353543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.353543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.034342 (E_RNA) where: Base-Base interactions energy: -197.931 where: short stacking energy: -84.710 Base-Backbone interact. energy: -0.001 local terms energy: -82.102422 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -271.230721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.230721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.625725 (E_RNA) where: Base-Base interactions energy: -196.758 where: short stacking energy: -83.479 Base-Backbone interact. energy: -0.000 local terms energy: -83.867676 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -253.727866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.727866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.150053 (E_RNA) where: Base-Base interactions energy: -175.566 where: short stacking energy: -72.980 Base-Backbone interact. energy: -0.006 local terms energy: -87.578327 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -23.313 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -255.497570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.497570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.542033 (E_RNA) where: Base-Base interactions energy: -191.376 where: short stacking energy: -77.585 Base-Backbone interact. energy: 0.515 local terms energy: -74.681330 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 10.044 (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: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -248.980898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.980898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.913920 (E_RNA) where: Base-Base interactions energy: -168.362 where: short stacking energy: -71.674 Base-Backbone interact. energy: -0.002 local terms energy: -89.549829 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -199.575430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.575430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.569689 (E_RNA) where: Base-Base interactions energy: -143.965 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.054 local terms energy: -63.551036 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 7.994 (S_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: -234.529266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.529266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.963464 (E_RNA) where: Base-Base interactions energy: -165.102 where: short stacking energy: -73.556 Base-Backbone interact. energy: -0.105 local terms energy: -78.756202 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -228.537421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.537421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.377931 (E_RNA) where: Base-Base interactions energy: -155.558 where: short stacking energy: -66.921 Base-Backbone interact. energy: -0.008 local terms energy: -83.811666 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 10.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -212.606273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.606273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.253318 (E_RNA) where: Base-Base interactions energy: -160.447 where: short stacking energy: -70.356 Base-Backbone interact. energy: -0.395 local terms energy: -60.411271 where: bonds (distance) C4'-P energy: -4.031 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -282.632844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.632844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.817572 (E_RNA) where: Base-Base interactions energy: -203.059 where: short stacking energy: -85.836 Base-Backbone interact. energy: -0.002 local terms energy: -89.756912 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -259.323824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.323824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.338437 (E_RNA) where: Base-Base interactions energy: -182.618 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.069 local terms energy: -85.651875 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 9.015 (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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -267.016392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.016392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.761221 (E_RNA) where: Base-Base interactions energy: -188.744 where: short stacking energy: -85.890 Base-Backbone interact. energy: -0.006 local terms energy: -88.011925 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 9.745 (S_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: 307 Temperature: 1.050000 Total energy: -263.044168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.044168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.525651 (E_RNA) where: Base-Base interactions energy: -195.387 where: short stacking energy: -80.118 Base-Backbone interact. energy: -0.031 local terms energy: -77.107767 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -255.075594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.075594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.670905 (E_RNA) where: Base-Base interactions energy: -176.939 where: short stacking energy: -80.730 Base-Backbone interact. energy: -0.093 local terms energy: -86.639190 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -244.543470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.543470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.094770 (E_RNA) where: Base-Base interactions energy: -171.920 where: short stacking energy: -67.155 Base-Backbone interact. energy: -0.110 local terms energy: -81.064972 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -232.828456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.828456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.891412 (E_RNA) where: Base-Base interactions energy: -172.192 where: short stacking energy: -71.056 Base-Backbone interact. energy: -0.110 local terms energy: -70.589507 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -10.721 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 10.063 (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: 307 Temperature: 1.250000 Total energy: -233.933446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.933446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.414728 (E_RNA) where: Base-Base interactions energy: -162.408 where: short stacking energy: -70.977 Base-Backbone interact. energy: -0.420 local terms energy: -81.586698 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -227.905365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.905365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.029721 (E_RNA) where: Base-Base interactions energy: -158.544 where: short stacking energy: -67.560 Base-Backbone interact. energy: -0.004 local terms energy: -80.481966 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 11.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -222.517034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.517034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.512040 (E_RNA) where: Base-Base interactions energy: -153.703 where: short stacking energy: -70.869 Base-Backbone interact. energy: -0.212 local terms energy: -78.597632 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -268.182179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.182179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.406310 (E_RNA) where: Base-Base interactions energy: -196.257 where: short stacking energy: -79.580 Base-Backbone interact. energy: -0.237 local terms energy: -80.911815 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -272.483926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.483926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.699702 (E_RNA) where: Base-Base interactions energy: -193.685 where: short stacking energy: -82.087 Base-Backbone interact. energy: 0.231 local terms energy: -88.246032 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -260.012653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.012653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.872231 (E_RNA) where: Base-Base interactions energy: -186.020 where: short stacking energy: -80.189 Base-Backbone interact. energy: -0.004 local terms energy: -83.848120 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -260.948100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.948100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.078210 (E_RNA) where: Base-Base interactions energy: -192.424 where: short stacking energy: -76.510 Base-Backbone interact. energy: -0.011 local terms energy: -78.643167 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 10.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -237.246947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.246947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.241804 (E_RNA) where: Base-Base interactions energy: -161.822 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.022 local terms energy: -85.398268 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. 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: -238.931809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.931809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.606660 (E_RNA) where: Base-Base interactions energy: -168.255 where: short stacking energy: -72.223 Base-Backbone interact. energy: -0.043 local terms energy: -81.309105 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -239.723051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.723051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.290705 (E_RNA) where: Base-Base interactions energy: -170.164 where: short stacking energy: -70.753 Base-Backbone interact. energy: -0.028 local terms energy: -79.098497 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -227.926430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.926430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.110985 (E_RNA) where: Base-Base interactions energy: -167.847 where: short stacking energy: -61.964 Base-Backbone interact. energy: -0.267 local terms energy: -68.997493 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 9.185 (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: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -223.422916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.422916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.100194 (E_RNA) where: Base-Base interactions energy: -154.054 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.094 local terms energy: -80.952361 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 11.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -236.163968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.163968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.197705 (E_RNA) where: Base-Base interactions energy: -163.451 where: short stacking energy: -71.341 Base-Backbone interact. energy: -0.002 local terms energy: -82.744164 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 10.034 (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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -275.515552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.515552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.102320 (E_RNA) where: Base-Base interactions energy: -205.032 where: short stacking energy: -87.426 Base-Backbone interact. energy: -0.870 local terms energy: -79.200723 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -265.298330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.298330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.678486 (E_RNA) where: Base-Base interactions energy: -184.862 where: short stacking energy: -80.298 Base-Backbone interact. energy: -0.093 local terms energy: -89.723135 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -271.719960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.719960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.688108 (E_RNA) where: Base-Base interactions energy: -194.856 where: short stacking energy: -81.679 Base-Backbone interact. energy: -0.001 local terms energy: -86.831099 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 9.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -258.201521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.201521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.992390 (E_RNA) where: Base-Base interactions energy: -182.393 where: short stacking energy: -74.006 Base-Backbone interact. energy: 0.186 local terms energy: -84.785225 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 8.791 (S_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: 309 Temperature: 1.100000 Total energy: -252.776575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.776575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.329680 (E_RNA) where: Base-Base interactions energy: -175.885 where: short stacking energy: -77.280 Base-Backbone interact. energy: -0.246 local terms energy: -85.198247 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -244.799198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.799198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.406851 (E_RNA) where: Base-Base interactions energy: -176.190 where: short stacking energy: -80.057 Base-Backbone interact. energy: -0.003 local terms energy: -81.214134 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 12.608 (S_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: 309 Temperature: 1.200000 Total energy: -232.976533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.976533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.212473 (E_RNA) where: Base-Base interactions energy: -168.640 where: short stacking energy: -75.848 Base-Backbone interact. energy: -0.382 local terms energy: -74.190376 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 10.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -245.018246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.018246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.774900 (E_RNA) where: Base-Base interactions energy: -177.241 where: short stacking energy: -76.877 Base-Backbone interact. energy: -0.113 local terms energy: -77.420510 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 9.757 (S_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: 309 Temperature: 1.300000 Total energy: -228.516848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.516848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.776139 (E_RNA) where: Base-Base interactions energy: -161.096 where: short stacking energy: -64.056 Base-Backbone interact. energy: -0.048 local terms energy: -77.631632 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -228.113258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.113258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.352293 (E_RNA) where: Base-Base interactions energy: -161.869 where: short stacking energy: -71.324 Base-Backbone interact. energy: -0.001 local terms energy: -75.482358 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 9.239 (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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -279.934594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.934594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.709328 (E_RNA) where: Base-Base interactions energy: -202.254 where: short stacking energy: -82.650 Base-Backbone interact. energy: -0.040 local terms energy: -87.415908 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. 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: -272.660600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.660600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.797775 (E_RNA) where: Base-Base interactions energy: -191.503 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.007 local terms energy: -90.287831 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 9.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -262.546590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.546590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.232877 (E_RNA) where: Base-Base interactions energy: -192.559 where: short stacking energy: -79.953 Base-Backbone interact. energy: -0.019 local terms energy: -79.655217 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 9.686 (S_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: 310 Temperature: 1.050000 Total energy: -271.476279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.476279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.012588 (E_RNA) where: Base-Base interactions energy: -198.257 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.003 local terms energy: -82.752677 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -255.256499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.256499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.636890 (E_RNA) where: Base-Base interactions energy: -179.135 where: short stacking energy: -77.396 Base-Backbone interact. energy: -0.083 local terms energy: -85.418468 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -250.734442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.734442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.793303 (E_RNA) where: Base-Base interactions energy: -176.863 where: short stacking energy: -69.060 Base-Backbone interact. energy: -0.976 local terms energy: -81.954764 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 9.059 (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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -252.689000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.689000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.836474 (E_RNA) where: Base-Base interactions energy: -177.586 where: short stacking energy: -72.762 Base-Backbone interact. energy: -0.001 local terms energy: -85.249115 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 10.147 (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: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -231.446901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.446901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.374154 (E_RNA) where: Base-Base interactions energy: -160.357 where: short stacking energy: -71.298 Base-Backbone interact. energy: 2.998 local terms energy: -86.015455 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 11.927 (S_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: 310 Temperature: 1.300000 Total energy: -240.263804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.263804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.870856 (E_RNA) where: Base-Base interactions energy: -170.706 where: short stacking energy: -74.993 Base-Backbone interact. energy: -0.002 local terms energy: -78.162699 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -218.117027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.117027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.688344 (E_RNA) where: Base-Base interactions energy: -150.612 where: short stacking energy: -67.141 Base-Backbone interact. energy: -0.150 local terms energy: -76.926674 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 9.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -273.712663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.712663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.766532 (E_RNA) where: Base-Base interactions energy: -197.670 where: short stacking energy: -85.939 Base-Backbone interact. energy: -0.012 local terms energy: -85.084747 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -267.319673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.319673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.280902 (E_RNA) where: Base-Base interactions energy: -191.646 where: short stacking energy: -85.604 Base-Backbone interact. energy: -0.005 local terms energy: -84.629315 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 8.961 (S_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: -267.572993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.572993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.810634 (E_RNA) where: Base-Base interactions energy: -191.034 where: short stacking energy: -78.044 Base-Backbone interact. energy: -0.238 local terms energy: -86.538483 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -265.576459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.576459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.042822 (E_RNA) where: Base-Base interactions energy: -179.540 where: short stacking energy: -81.994 Base-Backbone interact. energy: -0.070 local terms energy: -94.433769 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -269.167506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.167506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.046947 (E_RNA) where: Base-Base interactions energy: -197.145 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.031 local terms energy: -80.870388 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 8.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -247.282681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.282681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.265303 (E_RNA) where: Base-Base interactions energy: -176.260 where: short stacking energy: -68.303 Base-Backbone interact. energy: 0.424 local terms energy: -81.428681 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 9.983 (S_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: 311 Temperature: 1.200000 Total energy: -238.056139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.056139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.925553 (E_RNA) where: Base-Base interactions energy: -170.368 where: short stacking energy: -69.354 Base-Backbone interact. energy: -0.006 local terms energy: -78.551566 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -220.397236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.397236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.723941 (E_RNA) where: Base-Base interactions energy: -161.249 where: short stacking energy: -71.011 Base-Backbone interact. energy: -0.026 local terms energy: -68.449529 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 9.327 (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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -219.844611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.844611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.632454 (E_RNA) where: Base-Base interactions energy: -151.256 where: short stacking energy: -66.934 Base-Backbone interact. energy: -0.104 local terms energy: -77.271919 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -232.946879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.946879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.403350 (E_RNA) where: Base-Base interactions energy: -167.508 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.011 local terms energy: -73.884144 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -11.585 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 8.456 (S_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: 312 Temperature: 0.900000 Total energy: -262.272361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.272361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.975790 (E_RNA) where: Base-Base interactions energy: -185.244 where: short stacking energy: -80.178 Base-Backbone interact. energy: -0.020 local terms energy: -86.711477 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 9.703 (S_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: 312 Temperature: 0.950000 Total energy: -271.563794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.563794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.652346 (E_RNA) where: Base-Base interactions energy: -192.363 where: short stacking energy: -80.640 Base-Backbone interact. energy: -0.018 local terms energy: -87.271542 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -263.400262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.400262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.795450 (E_RNA) where: Base-Base interactions energy: -181.180 where: short stacking energy: -80.039 Base-Backbone interact. energy: -0.000 local terms energy: -90.614883 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -263.430438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.430438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.225194 (E_RNA) where: Base-Base interactions energy: -183.030 where: short stacking energy: -83.442 Base-Backbone interact. energy: -0.123 local terms energy: -91.072288 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 10.795 (S_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: 312 Temperature: 1.100000 Total energy: -249.987294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.987294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.308590 (E_RNA) where: Base-Base interactions energy: -175.211 where: short stacking energy: -80.885 Base-Backbone interact. energy: -0.002 local terms energy: -84.096037 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -250.145381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.145381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.639465 (E_RNA) where: Base-Base interactions energy: -179.051 where: short stacking energy: -72.378 Base-Backbone interact. energy: -0.006 local terms energy: -80.582411 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -232.702727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.702727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.836417 (E_RNA) where: Base-Base interactions energy: -167.940 where: short stacking energy: -66.450 Base-Backbone interact. energy: 2.155 local terms energy: -77.051308 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 10.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -223.519849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.519849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.295248 (E_RNA) where: Base-Base interactions energy: -160.594 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.851 local terms energy: -71.850210 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -239.763152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.763152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.464756 (E_RNA) where: Base-Base interactions energy: -168.859 where: short stacking energy: -74.506 Base-Backbone interact. energy: -0.000 local terms energy: -79.605583 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -218.228287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.228287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.759973 (E_RNA) where: Base-Base interactions energy: -150.481 where: short stacking energy: -65.494 Base-Backbone interact. energy: -0.236 local terms energy: -79.043128 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 11.532 (S_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: 313 Temperature: 0.900000 Total energy: -273.327252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.327252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.834416 (E_RNA) where: Base-Base interactions energy: -201.072 where: short stacking energy: -86.136 Base-Backbone interact. energy: -0.007 local terms energy: -81.754715 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 9.507 (S_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: 313 Temperature: 0.950000 Total energy: -267.057322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.057322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.136020 (E_RNA) where: Base-Base interactions energy: -192.420 where: short stacking energy: -82.485 Base-Backbone interact. energy: -0.021 local terms energy: -83.695121 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -272.340052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.340052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.591624 (E_RNA) where: Base-Base interactions energy: -185.382 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.007 local terms energy: -96.202210 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -257.171787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.171787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.618015 (E_RNA) where: Base-Base interactions energy: -179.390 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.000 local terms energy: -87.227796 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -253.898670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.898670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414270 (E_RNA) where: Base-Base interactions energy: -181.140 where: short stacking energy: -78.361 Base-Backbone interact. energy: -0.001 local terms energy: -83.273156 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 10.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -240.048701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.048701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.469651 (E_RNA) where: Base-Base interactions energy: -170.967 where: short stacking energy: -67.001 Base-Backbone interact. energy: -1.146 local terms energy: -77.355895 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -238.284514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.284514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.710825 (E_RNA) where: Base-Base interactions energy: -182.960 where: short stacking energy: -68.750 Base-Backbone interact. energy: -0.014 local terms energy: -66.736999 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -10.836 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 11.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -235.878255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.878255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.936534 (E_RNA) where: Base-Base interactions energy: -175.955 where: short stacking energy: -73.902 Base-Backbone interact. energy: -0.028 local terms energy: -70.953538 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 11.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -231.570436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.570436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.119518 (E_RNA) where: Base-Base interactions energy: -172.665 where: short stacking energy: -72.206 Base-Backbone interact. energy: 0.865 local terms energy: -69.319951 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -212.676817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.676817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.224441 (E_RNA) where: Base-Base interactions energy: -151.396 where: short stacking energy: -71.619 Base-Backbone interact. energy: 1.044 local terms energy: -73.872557 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 11.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -267.349001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.349001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.206835 (E_RNA) where: Base-Base interactions energy: -187.755 where: short stacking energy: -80.725 Base-Backbone interact. energy: -0.004 local terms energy: -89.448342 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 9.858 (S_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: 314 Temperature: 0.950000 Total energy: -267.587206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.587206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.910792 (E_RNA) where: Base-Base interactions energy: -189.383 where: short stacking energy: -85.704 Base-Backbone interact. energy: -0.001 local terms energy: -87.526007 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 9.324 (S_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: 314 Temperature: 1.000000 Total energy: -261.002317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.002317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.276549 (E_RNA) where: Base-Base interactions energy: -186.677 where: short stacking energy: -80.121 Base-Backbone interact. energy: -0.095 local terms energy: -83.504624 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -263.438878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.438878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.744860 (E_RNA) where: Base-Base interactions energy: -182.463 where: short stacking energy: -79.732 Base-Backbone interact. energy: -0.001 local terms energy: -89.280310 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 8.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -245.950277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.950277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.122512 (E_RNA) where: Base-Base interactions energy: -177.991 where: short stacking energy: -69.777 Base-Backbone interact. energy: -0.019 local terms energy: -78.112455 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -241.648259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.648259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.356528 (E_RNA) where: Base-Base interactions energy: -168.415 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.363 local terms energy: -81.578097 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -243.188265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.188265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.407708 (E_RNA) where: Base-Base interactions energy: -169.636 where: short stacking energy: -74.307 Base-Backbone interact. energy: -0.000 local terms energy: -82.771790 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -8.913 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 9.219 (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: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -240.286233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.286233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.460158 (E_RNA) where: Base-Base interactions energy: -181.287 where: short stacking energy: -81.580 Base-Backbone interact. energy: -0.018 local terms energy: -68.155142 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -7.354 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -227.688528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.688528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.139754 (E_RNA) where: Base-Base interactions energy: -155.385 where: short stacking energy: -71.034 Base-Backbone interact. energy: -0.001 local terms energy: -81.753796 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -204.395386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.395386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.387584 (E_RNA) where: Base-Base interactions energy: -153.675 where: short stacking energy: -61.963 Base-Backbone interact. energy: -1.684 local terms energy: -58.028178 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -9.312 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 8.992 (S_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: 315 Temperature: 0.900000 Total energy: -265.911695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.911695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.548799 (E_RNA) where: Base-Base interactions energy: -187.173 where: short stacking energy: -85.631 Base-Backbone interact. energy: -0.003 local terms energy: -87.372871 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 8.637 (S_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: 315 Temperature: 0.950000 Total energy: -269.654059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.654059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.264285 (E_RNA) where: Base-Base interactions energy: -186.873 where: short stacking energy: -82.695 Base-Backbone interact. energy: -0.094 local terms energy: -92.297097 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -264.893022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.893022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.940034 (E_RNA) where: Base-Base interactions energy: -192.731 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.091 local terms energy: -82.118717 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 10.047 (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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -256.026100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.026100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.883677 (E_RNA) where: Base-Base interactions energy: -179.730 where: short stacking energy: -73.373 Base-Backbone interact. energy: -0.002 local terms energy: -85.151432 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 8.858 (S_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: 315 Temperature: 1.100000 Total energy: -253.606357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.606357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.455191 (E_RNA) where: Base-Base interactions energy: -176.623 where: short stacking energy: -77.231 Base-Backbone interact. energy: -0.006 local terms energy: -86.826760 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -247.819224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.819224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.237336 (E_RNA) where: Base-Base interactions energy: -183.483 where: short stacking energy: -80.626 Base-Backbone interact. energy: -0.002 local terms energy: -73.752168 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -10.453 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 9.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -250.643200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.643200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.066883 (E_RNA) where: Base-Base interactions energy: -177.318 where: short stacking energy: -65.355 Base-Backbone interact. energy: -0.008 local terms energy: -82.741752 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -241.238202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.238202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.236235 (E_RNA) where: Base-Base interactions energy: -168.279 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.047 local terms energy: -81.910282 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 8.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -222.389524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.389524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.225341 (E_RNA) where: Base-Base interactions energy: -161.969 where: short stacking energy: -77.537 Base-Backbone interact. energy: -0.012 local terms energy: -70.245058 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -205.445070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.445070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.457982 (E_RNA) where: Base-Base interactions energy: -137.854 where: short stacking energy: -63.457 Base-Backbone interact. energy: -0.139 local terms energy: -78.464665 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 11.013 (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: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -281.113354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.113354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.568686 (E_RNA) where: Base-Base interactions energy: -203.806 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.001 local terms energy: -87.761686 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 10.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -265.798924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.798924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.252125 (E_RNA) where: Base-Base interactions energy: -187.180 where: short stacking energy: -79.963 Base-Backbone interact. energy: -0.249 local terms energy: -87.823015 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 9.453 (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: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -260.384431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.384431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.984977 (E_RNA) where: Base-Base interactions energy: -186.126 where: short stacking energy: -82.914 Base-Backbone interact. energy: -0.017 local terms energy: -83.842231 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -254.124578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.124578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.643526 (E_RNA) where: Base-Base interactions energy: -179.602 where: short stacking energy: -79.871 Base-Backbone interact. energy: -0.100 local terms energy: -82.941187 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 8.519 (S_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: 316 Temperature: 1.100000 Total energy: -256.841825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.841825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.282599 (E_RNA) where: Base-Base interactions energy: -180.901 where: short stacking energy: -80.301 Base-Backbone interact. energy: -0.001 local terms energy: -85.380236 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -239.876788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.876788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.489247 (E_RNA) where: Base-Base interactions energy: -170.370 where: short stacking energy: -74.306 Base-Backbone interact. energy: -0.002 local terms energy: -79.116930 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -252.149760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.149760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.911186 (E_RNA) where: Base-Base interactions energy: -178.560 where: short stacking energy: -78.227 Base-Backbone interact. energy: -0.000 local terms energy: -82.350849 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 8.761 (S_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: 316 Temperature: 1.250000 Total energy: -244.601809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.601809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.063425 (E_RNA) where: Base-Base interactions energy: -173.963 where: short stacking energy: -71.556 Base-Backbone interact. energy: -0.047 local terms energy: -81.053699 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 10.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -213.299571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.299571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.813621 (E_RNA) where: Base-Base interactions energy: -148.442 where: short stacking energy: -65.564 Base-Backbone interact. energy: -0.001 local terms energy: -74.369834 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -213.195480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.195480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.557539 (E_RNA) where: Base-Base interactions energy: -148.004 where: short stacking energy: -69.030 Base-Backbone interact. energy: -0.007 local terms energy: -74.546770 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 9.362 (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: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -279.166298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.166298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.277562 (E_RNA) where: Base-Base interactions energy: -203.320 where: short stacking energy: -88.479 Base-Backbone interact. energy: -0.001 local terms energy: -85.956515 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 10.111 (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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -267.115793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.115793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.562128 (E_RNA) where: Base-Base interactions energy: -184.771 where: short stacking energy: -76.595 Base-Backbone interact. energy: 0.934 local terms energy: -92.725518 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -261.091192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.091192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.322459 (E_RNA) where: Base-Base interactions energy: -185.055 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.002 local terms energy: -85.265018 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 9.231 (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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -259.052156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.052156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.754207 (E_RNA) where: Base-Base interactions energy: -176.784 where: short stacking energy: -74.618 Base-Backbone interact. energy: -0.029 local terms energy: -90.941373 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -250.001830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.001830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.240000 (E_RNA) where: Base-Base interactions energy: -184.787 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.060 local terms energy: -74.392481 where: bonds (distance) C4'-P energy: -6.034 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 9.238 (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: 317 Temperature: 1.150000 Total energy: -240.745672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.745672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.852354 (E_RNA) where: Base-Base interactions energy: -170.202 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.011 local terms energy: -80.639029 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 10.107 (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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -237.868832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.868832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.313225 (E_RNA) where: Base-Base interactions energy: -182.513 where: short stacking energy: -77.657 Base-Backbone interact. energy: -0.002 local terms energy: -64.798327 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 9.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -231.892993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.892993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.744470 (E_RNA) where: Base-Base interactions energy: -162.425 where: short stacking energy: -67.291 Base-Backbone interact. energy: -0.044 local terms energy: -79.275519 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -220.120640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.120640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.946842 (E_RNA) where: Base-Base interactions energy: -160.224 where: short stacking energy: -65.548 Base-Backbone interact. energy: -0.158 local terms energy: -69.564578 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 9.826 (S_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: 317 Temperature: 1.350000 Total energy: -217.248554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.248554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.888883 (E_RNA) where: Base-Base interactions energy: -156.436 where: short stacking energy: -64.609 Base-Backbone interact. energy: -0.033 local terms energy: -72.419855 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 11.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -269.203610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.203610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.624712 (E_RNA) where: Base-Base interactions energy: -184.784 where: short stacking energy: -78.360 Base-Backbone interact. energy: -0.003 local terms energy: -93.838161 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -267.869551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.869551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.693451 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -89.419 Base-Backbone interact. energy: -0.009 local terms energy: -85.588709 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 9.824 (S_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: 318 Temperature: 1.000000 Total energy: -270.963423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.963423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.544370 (E_RNA) where: Base-Base interactions energy: -202.238 where: short stacking energy: -84.733 Base-Backbone interact. energy: -0.003 local terms energy: -79.303170 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 10.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -257.867815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.867815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.497921 (E_RNA) where: Base-Base interactions energy: -180.139 where: short stacking energy: -73.293 Base-Backbone interact. energy: -0.026 local terms energy: -87.332931 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 9.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -255.317803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.317803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.919556 (E_RNA) where: Base-Base interactions energy: -197.612 where: short stacking energy: -87.465 Base-Backbone interact. energy: 0.194 local terms energy: -67.501380 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 9.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -252.513702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.513702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.897361 (E_RNA) where: Base-Base interactions energy: -180.998 where: short stacking energy: -74.280 Base-Backbone interact. energy: -0.165 local terms energy: -81.733541 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 10.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -242.482862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.482862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.587422 (E_RNA) where: Base-Base interactions energy: -176.353 where: short stacking energy: -81.293 Base-Backbone interact. energy: -0.003 local terms energy: -73.231350 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 7.105 (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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -234.828961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.828961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.820310 (E_RNA) where: Base-Base interactions energy: -168.662 where: short stacking energy: -76.113 Base-Backbone interact. energy: -0.119 local terms energy: -76.039161 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 9.991 (S_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: 318 Temperature: 1.300000 Total energy: -242.554807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.554807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.630140 (E_RNA) where: Base-Base interactions energy: -170.189 where: short stacking energy: -67.635 Base-Backbone interact. energy: -0.563 local terms energy: -80.877860 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -218.770408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.770408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.713434 (E_RNA) where: Base-Base interactions energy: -152.552 where: short stacking energy: -75.629 Base-Backbone interact. energy: -0.002 local terms energy: -75.159836 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -271.689770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.689770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.213221 (E_RNA) where: Base-Base interactions energy: -196.307 where: short stacking energy: -84.508 Base-Backbone interact. energy: -0.000 local terms energy: -84.906135 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -270.352168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.352168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.643312 (E_RNA) where: Base-Base interactions energy: -195.910 where: short stacking energy: -85.873 Base-Backbone interact. energy: -0.001 local terms energy: -84.732897 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -261.292513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.292513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.223612 (E_RNA) where: Base-Base interactions energy: -188.397 where: short stacking energy: -80.479 Base-Backbone interact. energy: -0.251 local terms energy: -82.575306 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 9.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -248.378791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.378791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.827056 (E_RNA) where: Base-Base interactions energy: -172.970 where: short stacking energy: -74.754 Base-Backbone interact. energy: -0.142 local terms energy: -84.715925 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 9.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -255.030077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.030077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.529552 (E_RNA) where: Base-Base interactions energy: -184.233 where: short stacking energy: -80.827 Base-Backbone interact. energy: -0.603 local terms energy: -78.693679 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -259.276056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.276056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.609463 (E_RNA) where: Base-Base interactions energy: -193.327 where: short stacking energy: -80.919 Base-Backbone interact. energy: -0.012 local terms energy: -74.270346 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -248.537863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.537863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.404331 (E_RNA) where: Base-Base interactions energy: -171.840 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.002 local terms energy: -85.561557 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 8.866 (S_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: 319 Temperature: 1.250000 Total energy: -238.538959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.538959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.824539 (E_RNA) where: Base-Base interactions energy: -169.229 where: short stacking energy: -70.290 Base-Backbone interact. energy: -0.005 local terms energy: -79.590270 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 10.286 (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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -228.688938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.688938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.521578 (E_RNA) where: Base-Base interactions energy: -168.356 where: short stacking energy: -57.455 Base-Backbone interact. energy: -0.016 local terms energy: -69.149632 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 8.833 (S_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: 319 Temperature: 1.350000 Total energy: -223.949307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.949307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.316314 (E_RNA) where: Base-Base interactions energy: -153.752 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.382 local terms energy: -79.182188 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -270.651652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.651652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.226942 (E_RNA) where: Base-Base interactions energy: -183.133 where: short stacking energy: -85.177 Base-Backbone interact. energy: -0.002 local terms energy: -96.091525 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -272.839681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.839681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.092653 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -79.700 Base-Backbone interact. energy: -0.015 local terms energy: -80.983087 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -270.499619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.499619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.491382 (E_RNA) where: Base-Base interactions energy: -203.353 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.015 local terms energy: -77.123022 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 9.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -259.513079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.513079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.160900 (E_RNA) where: Base-Base interactions energy: -196.254 where: short stacking energy: -85.101 Base-Backbone interact. energy: -0.001 local terms energy: -71.905984 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -242.204970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.204970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.614903 (E_RNA) where: Base-Base interactions energy: -166.017 where: short stacking energy: -68.147 Base-Backbone interact. energy: -0.057 local terms energy: -86.540960 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -258.568302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.568302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.464008 (E_RNA) where: Base-Base interactions energy: -186.190 where: short stacking energy: -83.084 Base-Backbone interact. energy: -0.064 local terms energy: -81.209870 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 8.896 (S_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: 320 Temperature: 1.200000 Total energy: -239.505385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.505385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.422906 (E_RNA) where: Base-Base interactions energy: -172.523 where: short stacking energy: -75.669 Base-Backbone interact. energy: 0.458 local terms energy: -77.357019 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 9.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -233.561002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.561002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.427864 (E_RNA) where: Base-Base interactions energy: -161.141 where: short stacking energy: -64.630 Base-Backbone interact. energy: -0.081 local terms energy: -83.205029 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 10.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -237.189336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.189336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.713961 (E_RNA) where: Base-Base interactions energy: -169.770 where: short stacking energy: -70.406 Base-Backbone interact. energy: 1.725 local terms energy: -78.669086 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -7.249 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -218.942197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.942197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.799886 (E_RNA) where: Base-Base interactions energy: -154.634 where: short stacking energy: -63.851 Base-Backbone interact. energy: -0.001 local terms energy: -74.164075 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 9.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -270.222993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.222993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.634204 (E_RNA) where: Base-Base interactions energy: -191.865 where: short stacking energy: -81.249 Base-Backbone interact. energy: 0.988 local terms energy: -87.757353 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 8.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -272.318959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.318959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.129290 (E_RNA) where: Base-Base interactions energy: -200.849 where: short stacking energy: -82.560 Base-Backbone interact. energy: -0.017 local terms energy: -81.263183 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -272.738211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.738211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.767201 (E_RNA) where: Base-Base interactions energy: -198.172 where: short stacking energy: -85.312 Base-Backbone interact. energy: -0.005 local terms energy: -84.589995 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 10.029 (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: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -252.202186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.202186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.061106 (E_RNA) where: Base-Base interactions energy: -176.094 where: short stacking energy: -72.912 Base-Backbone interact. energy: -0.054 local terms energy: -84.912873 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 8.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -251.678131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.678131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.990310 (E_RNA) where: Base-Base interactions energy: -173.449 where: short stacking energy: -75.775 Base-Backbone interact. energy: 0.003 local terms energy: -86.544199 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 8.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -251.111130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.111130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.483970 (E_RNA) where: Base-Base interactions energy: -184.773 where: short stacking energy: -77.291 Base-Backbone interact. energy: -0.216 local terms energy: -75.495010 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 9.373 (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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -236.183563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.183563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.535591 (E_RNA) where: Base-Base interactions energy: -165.978 where: short stacking energy: -77.680 Base-Backbone interact. energy: -0.075 local terms energy: -79.482522 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 9.352 (S_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: 321 Temperature: 1.250000 Total energy: -242.570673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.570673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.339231 (E_RNA) where: Base-Base interactions energy: -174.283 where: short stacking energy: -73.597 Base-Backbone interact. energy: -0.003 local terms energy: -77.053248 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 8.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -226.211220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.211220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.218061 (E_RNA) where: Base-Base interactions energy: -160.319 where: short stacking energy: -64.960 Base-Backbone interact. energy: -0.275 local terms energy: -76.623578 where: bonds (distance) C4'-P energy: -9.971 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 11.007 (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: 321 Temperature: 1.350000 Total energy: -223.887028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.887028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.287222 (E_RNA) where: Base-Base interactions energy: -155.306 where: short stacking energy: -69.020 Base-Backbone interact. energy: -0.077 local terms energy: -77.904637 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -274.577726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.577726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.243191 (E_RNA) where: Base-Base interactions energy: -196.343 where: short stacking energy: -85.004 Base-Backbone interact. energy: -0.284 local terms energy: -86.616410 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 8.665 (S_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: -260.573216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.573216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.437563 (E_RNA) where: Base-Base interactions energy: -185.261 where: short stacking energy: -76.934 Base-Backbone interact. energy: -0.016 local terms energy: -84.159905 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -272.335465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.335465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.603112 (E_RNA) where: Base-Base interactions energy: -199.197 where: short stacking energy: -86.543 Base-Backbone interact. energy: -0.021 local terms energy: -83.385168 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 10.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -260.761142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.761142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.751916 (E_RNA) where: Base-Base interactions energy: -180.457 where: short stacking energy: -71.992 Base-Backbone interact. energy: -0.008 local terms energy: -89.286961 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 8.991 (S_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: 322 Temperature: 1.100000 Total energy: -254.221096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.221096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.587441 (E_RNA) where: Base-Base interactions energy: -189.946 where: short stacking energy: -80.774 Base-Backbone interact. energy: -0.084 local terms energy: -73.557187 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -246.423433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.423433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.310655 (E_RNA) where: Base-Base interactions energy: -176.207 where: short stacking energy: -81.282 Base-Backbone interact. energy: -0.001 local terms energy: -80.102919 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 9.887 (S_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: 322 Temperature: 1.200000 Total energy: -244.472345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.472345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.410883 (E_RNA) where: Base-Base interactions energy: -171.380 where: short stacking energy: -74.922 Base-Backbone interact. energy: 0.102 local terms energy: -82.133376 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 8.939 (S_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: 322 Temperature: 1.250000 Total energy: -237.744123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.744123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.366251 (E_RNA) where: Base-Base interactions energy: -170.428 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.001 local terms energy: -77.937113 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -4.206 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 10.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -230.722464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.722464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.919284 (E_RNA) where: Base-Base interactions energy: -152.909 where: short stacking energy: -62.495 Base-Backbone interact. energy: -0.199 local terms energy: -86.810670 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 9.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -198.289806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.289806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.683571 (E_RNA) where: Base-Base interactions energy: -148.441 where: short stacking energy: -61.178 Base-Backbone interact. energy: 0.077 local terms energy: -60.319059 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -1.697 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -280.816491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.816491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.236007 (E_RNA) where: Base-Base interactions energy: -208.290 where: short stacking energy: -90.806 Base-Backbone interact. energy: -0.019 local terms energy: -81.927311 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 9.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -260.841270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.841270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.354501 (E_RNA) where: Base-Base interactions energy: -183.887 where: short stacking energy: -82.515 Base-Backbone interact. energy: -0.001 local terms energy: -86.466309 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 9.513 (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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -258.463645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.463645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.010158 (E_RNA) where: Base-Base interactions energy: -184.390 where: short stacking energy: -78.541 Base-Backbone interact. energy: -0.501 local terms energy: -83.119467 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -268.854043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.854043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889374 (E_RNA) where: Base-Base interactions energy: -195.347 where: short stacking energy: -83.705 Base-Backbone interact. energy: -0.020 local terms energy: -82.522843 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 9.035 (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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -247.014109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.014109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.200056 (E_RNA) where: Base-Base interactions energy: -170.662 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.022 local terms energy: -85.516806 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 9.186 (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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -250.493218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.493218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.221837 (E_RNA) where: Base-Base interactions energy: -177.765 where: short stacking energy: -77.073 Base-Backbone interact. energy: -0.091 local terms energy: -81.366277 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -249.962108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.962108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.148345 (E_RNA) where: Base-Base interactions energy: -175.004 where: short stacking energy: -75.339 Base-Backbone interact. energy: -0.099 local terms energy: -84.045585 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 9.186 (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: 323 Temperature: 1.250000 Total energy: -229.605605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.605605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.771779 (E_RNA) where: Base-Base interactions energy: -166.638 where: short stacking energy: -69.730 Base-Backbone interact. energy: -0.040 local terms energy: -72.093768 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -240.127399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.127399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.089781 (E_RNA) where: Base-Base interactions energy: -171.563 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.002 local terms energy: -77.525482 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -210.497975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.497975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.049292 (E_RNA) where: Base-Base interactions energy: -150.213 where: short stacking energy: -64.692 Base-Backbone interact. energy: -0.007 local terms energy: -67.829273 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 7.551 (S_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: 324 Temperature: 0.900000 Total energy: -282.947899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.947899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.996448 (E_RNA) where: Base-Base interactions energy: -206.596 where: short stacking energy: -83.893 Base-Backbone interact. energy: -0.006 local terms energy: -85.394948 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 9.049 (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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -264.904914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.904914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.722499 (E_RNA) where: Base-Base interactions energy: -189.975 where: short stacking energy: -78.963 Base-Backbone interact. energy: -0.281 local terms energy: -84.465603 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 9.818 (S_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: 324 Temperature: 1.000000 Total energy: -278.662280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.662280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.250294 (E_RNA) where: Base-Base interactions energy: -195.213 where: short stacking energy: -78.037 Base-Backbone interact. energy: -0.087 local terms energy: -91.949863 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -276.723634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.723634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.100597 (E_RNA) where: Base-Base interactions energy: -208.455 where: short stacking energy: -90.552 Base-Backbone interact. energy: -0.027 local terms energy: -77.618476 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 9.377 (S_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: 324 Temperature: 1.100000 Total energy: -266.734405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.734405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.380772 (E_RNA) where: Base-Base interactions energy: -193.064 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.044 local terms energy: -82.272185 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -247.936370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.936370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.396345 (E_RNA) where: Base-Base interactions energy: -176.862 where: short stacking energy: -77.811 Base-Backbone interact. energy: -0.016 local terms energy: -80.518049 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 9.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -238.486638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.486638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.605239 (E_RNA) where: Base-Base interactions energy: -170.670 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.394 local terms energy: -77.541177 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 10.119 (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: 324 Temperature: 1.250000 Total energy: -242.740648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.740648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.216391 (E_RNA) where: Base-Base interactions energy: -172.013 where: short stacking energy: -74.067 Base-Backbone interact. energy: 0.725 local terms energy: -80.928677 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -225.431019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.431019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.398874 (E_RNA) where: Base-Base interactions energy: -169.871 where: short stacking energy: -62.153 Base-Backbone interact. energy: -0.071 local terms energy: -66.456531 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -8.762 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 10.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -191.883862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.883862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.575467 (E_RNA) where: Base-Base interactions energy: -144.319 where: short stacking energy: -60.153 Base-Backbone interact. energy: -0.289 local terms energy: -58.967307 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 11.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -282.995515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.995515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.212731 (E_RNA) where: Base-Base interactions energy: -206.955 where: short stacking energy: -86.812 Base-Backbone interact. energy: -0.004 local terms energy: -86.254120 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 10.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -281.036854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.036854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.284258 (E_RNA) where: Base-Base interactions energy: -204.201 where: short stacking energy: -84.910 Base-Backbone interact. energy: -0.002 local terms energy: -86.081688 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -264.633389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.633389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.987128 (E_RNA) where: Base-Base interactions energy: -190.004 where: short stacking energy: -83.070 Base-Backbone interact. energy: -0.259 local terms energy: -84.724156 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 10.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -267.184469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.184469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.173629 (E_RNA) where: Base-Base interactions energy: -189.627 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.000 local terms energy: -87.546268 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 9.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -252.375517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.375517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.476793 (E_RNA) where: Base-Base interactions energy: -180.271 where: short stacking energy: -77.630 Base-Backbone interact. energy: -0.002 local terms energy: -82.203447 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 10.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -241.454282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.454282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.218967 (E_RNA) where: Base-Base interactions energy: -173.157 where: short stacking energy: -73.218 Base-Backbone interact. energy: -0.440 local terms energy: -77.621728 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 9.765 (S_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: -237.737301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.737301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.404343 (E_RNA) where: Base-Base interactions energy: -173.931 where: short stacking energy: -77.487 Base-Backbone interact. energy: -0.002 local terms energy: -73.471412 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -220.118807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.118807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.458832 (E_RNA) where: Base-Base interactions energy: -155.857 where: short stacking energy: -73.970 Base-Backbone interact. energy: -0.015 local terms energy: -75.586663 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 11.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -226.949080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.949080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.859001 (E_RNA) where: Base-Base interactions energy: -169.436 where: short stacking energy: -63.950 Base-Backbone interact. energy: -0.076 local terms energy: -66.347307 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 8.910 (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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -205.597741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.597741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.277514 (E_RNA) where: Base-Base interactions energy: -146.548 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.349 local terms energy: -71.380883 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -10.161 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 12.680 (S_DIST_RNA) chem. 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: -285.873852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.873852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.671804 (E_RNA) where: Base-Base interactions energy: -209.403 where: short stacking energy: -87.767 Base-Backbone interact. energy: -0.428 local terms energy: -85.840941 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 9.798 (S_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: 326 Temperature: 0.950000 Total energy: -284.667274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.667274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.332804 (E_RNA) where: Base-Base interactions energy: -208.497 where: short stacking energy: -88.462 Base-Backbone interact. energy: -0.074 local terms energy: -85.761608 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 9.666 (S_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: -261.950544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.950544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.426446 (E_RNA) where: Base-Base interactions energy: -178.623 where: short stacking energy: -77.960 Base-Backbone interact. energy: -0.006 local terms energy: -91.797012 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -256.058632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.058632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.214190 (E_RNA) where: Base-Base interactions energy: -178.680 where: short stacking energy: -79.878 Base-Backbone interact. energy: -0.092 local terms energy: -86.442374 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -244.456706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.456706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.326891 (E_RNA) where: Base-Base interactions energy: -174.441 where: short stacking energy: -73.660 Base-Backbone interact. energy: -0.001 local terms energy: -77.885541 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -254.044479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.044479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.075331 (E_RNA) where: Base-Base interactions energy: -173.081 where: short stacking energy: -67.578 Base-Backbone interact. energy: -0.114 local terms energy: -88.879479 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 8.031 (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: 326 Temperature: 1.200000 Total energy: -222.592620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.592620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.261457 (E_RNA) where: Base-Base interactions energy: -170.133 where: short stacking energy: -65.133 Base-Backbone interact. energy: -0.377 local terms energy: -64.751506 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 12.669 (S_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: 326 Temperature: 1.250000 Total energy: -225.403794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.403794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.539527 (E_RNA) where: Base-Base interactions energy: -161.575 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.634 local terms energy: -74.330516 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 11.136 (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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -224.909441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.909441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.379734 (E_RNA) where: Base-Base interactions energy: -160.534 where: short stacking energy: -67.995 Base-Backbone interact. energy: -0.008 local terms energy: -74.837354 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -18.347 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: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -202.565275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.565275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.713291 (E_RNA) where: Base-Base interactions energy: -153.128 where: short stacking energy: -63.439 Base-Backbone interact. energy: -0.164 local terms energy: -60.421037 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -14.166 Dist. restrs. and SS energy: 11.148 (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: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -285.494297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.494297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.178918 (E_RNA) where: Base-Base interactions energy: -210.101 where: short stacking energy: -89.284 Base-Backbone interact. energy: -0.002 local terms energy: -84.075613 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -265.130738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.130738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.903755 (E_RNA) where: Base-Base interactions energy: -182.570 where: short stacking energy: -86.811 Base-Backbone interact. energy: -0.253 local terms energy: -94.080174 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -276.837595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.837595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.729435 (E_RNA) where: Base-Base interactions energy: -201.777 where: short stacking energy: -85.078 Base-Backbone interact. energy: -0.007 local terms energy: -83.945390 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -261.000669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.000669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.422679 (E_RNA) where: Base-Base interactions energy: -180.723 where: short stacking energy: -78.055 Base-Backbone interact. energy: -0.100 local terms energy: -89.599628 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -255.474646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.474646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.795286 (E_RNA) where: Base-Base interactions energy: -182.989 where: short stacking energy: -80.370 Base-Backbone interact. energy: 0.393 local terms energy: -82.200027 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -250.511741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.511741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.524195 (E_RNA) where: Base-Base interactions energy: -183.303 where: short stacking energy: -75.618 Base-Backbone interact. energy: -0.009 local terms energy: -77.212143 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 10.012 (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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -254.988111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.988111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.182144 (E_RNA) where: Base-Base interactions energy: -187.985 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.011 local terms energy: -76.185942 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: 2.029 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -222.985934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.985934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.153400 (E_RNA) where: Base-Base interactions energy: -164.062 where: short stacking energy: -75.233 Base-Backbone interact. energy: -0.003 local terms energy: -69.088089 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -7.874 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 10.167 (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: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -231.158845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.158845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.765769 (E_RNA) where: Base-Base interactions energy: -172.978 where: short stacking energy: -68.988 Base-Backbone interact. energy: -0.075 local terms energy: -66.713131 where: bonds (distance) C4'-P energy: -5.147 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -182.448316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.448316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.638698 (E_RNA) where: Base-Base interactions energy: -130.052 where: short stacking energy: -48.396 Base-Backbone interact. energy: 0.004 local terms energy: -62.590319 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 10.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -282.453351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.453351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.968160 (E_RNA) where: Base-Base interactions energy: -207.848 where: short stacking energy: -84.219 Base-Backbone interact. energy: -0.007 local terms energy: -84.112789 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -277.534065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.534065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.183819 (E_RNA) where: Base-Base interactions energy: -198.972 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.083 local terms energy: -87.128629 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -269.584138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.584138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.148530 (E_RNA) where: Base-Base interactions energy: -203.031 where: short stacking energy: -78.076 Base-Backbone interact. energy: -0.012 local terms energy: -76.105615 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -256.304095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.304095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.580138 (E_RNA) where: Base-Base interactions energy: -176.511 where: short stacking energy: -76.090 Base-Backbone interact. energy: -0.005 local terms energy: -90.064421 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 10.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -254.527611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.527611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.005472 (E_RNA) where: Base-Base interactions energy: -175.453 where: short stacking energy: -76.623 Base-Backbone interact. energy: -0.008 local terms energy: -88.544248 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -250.615833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.615833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.787896 (E_RNA) where: Base-Base interactions energy: -178.056 where: short stacking energy: -84.071 Base-Backbone interact. energy: -0.434 local terms energy: -80.298390 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -251.512722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.512722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.846686 (E_RNA) where: Base-Base interactions energy: -174.915 where: short stacking energy: -74.907 Base-Backbone interact. energy: -0.002 local terms energy: -85.929203 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -220.013949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.013949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.935750 (E_RNA) where: Base-Base interactions energy: -152.948 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.324 local terms energy: -77.663773 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 10.922 (S_DIST_RNA) chem. 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: -234.160671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.160671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.543918 (E_RNA) where: Base-Base interactions energy: -166.887 where: short stacking energy: -70.124 Base-Backbone interact. energy: -0.098 local terms energy: -76.559362 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -11.094 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -210.727651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.727651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.998248 (E_RNA) where: Base-Base interactions energy: -158.443 where: short stacking energy: -66.543 Base-Backbone interact. energy: -0.497 local terms energy: -63.058706 where: bonds (distance) C4'-P energy: -9.575 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 11.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -288.792071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.792071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.255875 (E_RNA) where: Base-Base interactions energy: -206.747 where: short stacking energy: -82.991 Base-Backbone interact. energy: -0.102 local terms energy: -92.407377 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -274.645141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.645141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.464644 (E_RNA) where: Base-Base interactions energy: -201.756 where: short stacking energy: -79.596 Base-Backbone interact. energy: -0.092 local terms energy: -82.617590 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 9.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -265.727796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.727796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.557498 (E_RNA) where: Base-Base interactions energy: -187.045 where: short stacking energy: -80.761 Base-Backbone interact. energy: -0.000 local terms energy: -87.512206 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 8.830 (S_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: 329 Temperature: 1.050000 Total energy: -264.870973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.870973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.789253 (E_RNA) where: Base-Base interactions energy: -188.761 where: short stacking energy: -85.277 Base-Backbone interact. energy: 1.426 local terms energy: -86.454013 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 8.918 (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: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -252.383379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.383379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.732663 (E_RNA) where: Base-Base interactions energy: -178.575 where: short stacking energy: -71.180 Base-Backbone interact. energy: -0.039 local terms energy: -83.118316 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -256.210316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.210316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.441829 (E_RNA) where: Base-Base interactions energy: -182.750 where: short stacking energy: -81.493 Base-Backbone interact. energy: -0.001 local terms energy: -84.691785 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 11.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -245.072477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.072477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.671875 (E_RNA) where: Base-Base interactions energy: -176.758 where: short stacking energy: -77.809 Base-Backbone interact. energy: -0.001 local terms energy: -77.912780 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -242.810882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.810882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.012466 (E_RNA) where: Base-Base interactions energy: -169.020 where: short stacking energy: -73.766 Base-Backbone interact. energy: -0.101 local terms energy: -81.891479 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 8.202 (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: 329 Temperature: 1.300000 Total energy: -228.988134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.988134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.502121 (E_RNA) where: Base-Base interactions energy: -169.786 where: short stacking energy: -73.803 Base-Backbone interact. energy: -0.878 local terms energy: -67.838859 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -210.662610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.662610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.468756 (E_RNA) where: Base-Base interactions energy: -152.100 where: short stacking energy: -59.694 Base-Backbone interact. energy: -0.196 local terms energy: -69.172369 where: bonds (distance) C4'-P energy: -4.272 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 10.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -300.412979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.412979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.114511 (E_RNA) where: Base-Base interactions energy: -214.977 where: short stacking energy: -93.077 Base-Backbone interact. energy: -0.001 local terms energy: -95.136309 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -269.616393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.616393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.366558 (E_RNA) where: Base-Base interactions energy: -194.114 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.001 local terms energy: -84.251434 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 8.750 (S_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: 330 Temperature: 1.000000 Total energy: -265.651069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.651069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.875510 (E_RNA) where: Base-Base interactions energy: -184.644 where: short stacking energy: -76.675 Base-Backbone interact. energy: -0.001 local terms energy: -90.229776 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 9.224 (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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -252.079660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.079660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.311176 (E_RNA) where: Base-Base interactions energy: -184.254 where: short stacking energy: -75.296 Base-Backbone interact. energy: -0.003 local terms energy: -78.054293 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 10.232 (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: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -255.231850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.231850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.794464 (E_RNA) where: Base-Base interactions energy: -186.685 where: short stacking energy: -81.411 Base-Backbone interact. energy: -0.001 local terms energy: -78.108624 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -257.802391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.802391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.850835 (E_RNA) where: Base-Base interactions energy: -177.446 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.191 local terms energy: -89.213967 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 9.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -235.982992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.982992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.879933 (E_RNA) where: Base-Base interactions energy: -173.778 where: short stacking energy: -73.972 Base-Backbone interact. energy: -0.027 local terms energy: -71.074742 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -6.981 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 8.897 (S_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: 330 Temperature: 1.250000 Total energy: -238.607698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.607698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.096518 (E_RNA) where: Base-Base interactions energy: -163.588 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.417 local terms energy: -84.091351 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -228.590381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.590381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.019688 (E_RNA) where: Base-Base interactions energy: -164.282 where: short stacking energy: -74.279 Base-Backbone interact. energy: 1.075 local terms energy: -74.812593 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -230.690149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.690149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.085941 (E_RNA) where: Base-Base interactions energy: -164.109 where: short stacking energy: -73.531 Base-Backbone interact. energy: 0.435 local terms energy: -75.411794 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -287.908889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.908889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.930759 (E_RNA) where: Base-Base interactions energy: -208.364 where: short stacking energy: -84.457 Base-Backbone interact. energy: -0.086 local terms energy: -88.480092 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 9.022 (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: 331 Temperature: 0.950000 Total energy: -261.492328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.492328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.208381 (E_RNA) where: Base-Base interactions energy: -185.725 where: short stacking energy: -78.603 Base-Backbone interact. energy: -0.004 local terms energy: -86.479289 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 10.716 (S_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: 331 Temperature: 1.000000 Total energy: -263.590602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.590602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.917624 (E_RNA) where: Base-Base interactions energy: -192.324 where: short stacking energy: -87.900 Base-Backbone interact. energy: -0.001 local terms energy: -81.592979 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 10.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -264.334756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.334756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.559491 (E_RNA) where: Base-Base interactions energy: -193.440 where: short stacking energy: -82.812 Base-Backbone interact. energy: -0.119 local terms energy: -81.000617 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 10.225 (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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -256.722444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.722444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.828891 (E_RNA) where: Base-Base interactions energy: -187.541 where: short stacking energy: -80.776 Base-Backbone interact. energy: -0.024 local terms energy: -78.264070 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -253.317488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.317488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.201591 (E_RNA) where: Base-Base interactions energy: -184.182 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.159 local terms energy: -78.859796 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -232.463974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.463974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.562858 (E_RNA) where: Base-Base interactions energy: -166.592 where: short stacking energy: -69.614 Base-Backbone interact. energy: 0.561 local terms energy: -79.531477 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 13.099 (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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -236.891190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.891190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.305724 (E_RNA) where: Base-Base interactions energy: -168.101 where: short stacking energy: -68.010 Base-Backbone interact. energy: -0.046 local terms energy: -79.158764 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 10.415 (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: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -231.770728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.770728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.833578 (E_RNA) where: Base-Base interactions energy: -164.098 where: short stacking energy: -65.630 Base-Backbone interact. energy: -0.025 local terms energy: -76.710179 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 9.063 (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: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -222.692976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.692976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.913130 (E_RNA) where: Base-Base interactions energy: -152.788 where: short stacking energy: -64.110 Base-Backbone interact. energy: -0.291 local terms energy: -79.834463 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 10.220 (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: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -269.039259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.039259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.268215 (E_RNA) where: Base-Base interactions energy: -190.476 where: short stacking energy: -88.322 Base-Backbone interact. energy: -0.002 local terms energy: -88.790629 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 10.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -284.620111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.620111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.950434 (E_RNA) where: Base-Base interactions energy: -203.176 where: short stacking energy: -82.861 Base-Backbone interact. energy: -0.130 local terms energy: -91.644833 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 10.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -257.688264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.688264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.885363 (E_RNA) where: Base-Base interactions energy: -181.088 where: short stacking energy: -80.875 Base-Backbone interact. energy: -0.030 local terms energy: -86.767131 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -262.585451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.585451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.166718 (E_RNA) where: Base-Base interactions energy: -184.348 where: short stacking energy: -75.361 Base-Backbone interact. energy: -0.000 local terms energy: -87.817962 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 9.581 (S_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: 332 Temperature: 1.100000 Total energy: -263.236604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.236604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.302461 (E_RNA) where: Base-Base interactions energy: -180.987 where: short stacking energy: -80.071 Base-Backbone interact. energy: -0.138 local terms energy: -91.177306 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 9.066 (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: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -250.019514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.019514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.347502 (E_RNA) where: Base-Base interactions energy: -186.835 where: short stacking energy: -79.840 Base-Backbone interact. energy: 0.450 local terms energy: -72.962551 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 9.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -233.440825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.440825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.320689 (E_RNA) where: Base-Base interactions energy: -165.637 where: short stacking energy: -68.851 Base-Backbone interact. energy: -0.021 local terms energy: -78.662615 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 10.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -229.334273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.334273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.696239 (E_RNA) where: Base-Base interactions energy: -164.049 where: short stacking energy: -64.611 Base-Backbone interact. energy: -0.759 local terms energy: -74.888173 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -11.432 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 10.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -237.260431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.260431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.542855 (E_RNA) where: Base-Base interactions energy: -165.833 where: short stacking energy: -68.546 Base-Backbone interact. energy: -0.099 local terms energy: -80.610972 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 9.282 (S_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: 332 Temperature: 1.350000 Total energy: -220.299461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.299461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.085532 (E_RNA) where: Base-Base interactions energy: -160.496 where: short stacking energy: -72.536 Base-Backbone interact. energy: 0.278 local terms energy: -70.867510 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 10.786 (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: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -264.585330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.585330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.528276 (E_RNA) where: Base-Base interactions energy: -183.804 where: short stacking energy: -85.372 Base-Backbone interact. energy: -0.015 local terms energy: -89.709048 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 8.943 (S_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: 333 Temperature: 0.950000 Total energy: -271.430567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.430567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.411482 (E_RNA) where: Base-Base interactions energy: -189.345 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.004 local terms energy: -93.062608 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 10.981 (S_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: -266.774170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.774170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.712487 (E_RNA) where: Base-Base interactions energy: -198.329 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.099 local terms energy: -77.284442 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 8.938 (S_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: 333 Temperature: 1.050000 Total energy: -254.067921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.067921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.599113 (E_RNA) where: Base-Base interactions energy: -186.632 where: short stacking energy: -83.722 Base-Backbone interact. energy: -0.047 local terms energy: -76.920420 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -258.636731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.636731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.717803 (E_RNA) where: Base-Base interactions energy: -196.952 where: short stacking energy: -77.731 Base-Backbone interact. energy: 0.220 local terms energy: -70.985787 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -244.768040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.768040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.763942 (E_RNA) where: Base-Base interactions energy: -174.835 where: short stacking energy: -69.600 Base-Backbone interact. energy: -0.317 local terms energy: -79.611674 where: bonds (distance) C4'-P energy: -9.960 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -233.593048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.593048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.777132 (E_RNA) where: Base-Base interactions energy: -171.344 where: short stacking energy: -65.985 Base-Backbone interact. energy: -0.022 local terms energy: -70.411143 where: bonds (distance) C4'-P energy: -6.268 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -226.572805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.572805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.509768 (E_RNA) where: Base-Base interactions energy: -164.407 where: short stacking energy: -67.855 Base-Backbone interact. energy: -0.092 local terms energy: -71.010342 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -220.950765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.950765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.682375 (E_RNA) where: Base-Base interactions energy: -166.616 where: short stacking energy: -67.652 Base-Backbone interact. energy: -0.627 local terms energy: -61.439124 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -8.424 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -222.808588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.808588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.628268 (E_RNA) where: Base-Base interactions energy: -162.371 where: short stacking energy: -63.498 Base-Backbone interact. energy: -0.051 local terms energy: -72.206475 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 11.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -279.364587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.364587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.792146 (E_RNA) where: Base-Base interactions energy: -208.010 where: short stacking energy: -87.431 Base-Backbone interact. energy: -0.021 local terms energy: -81.761614 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 10.428 (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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -268.207358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.207358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.627156 (E_RNA) where: Base-Base interactions energy: -187.039 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.575 local terms energy: -91.013327 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -280.624795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.624795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.434022 (E_RNA) where: Base-Base interactions energy: -205.316 where: short stacking energy: -86.086 Base-Backbone interact. energy: -0.045 local terms energy: -85.073954 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 9.809 (S_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: -266.698310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.698310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.814892 (E_RNA) where: Base-Base interactions energy: -195.003 where: short stacking energy: -83.907 Base-Backbone interact. energy: -0.056 local terms energy: -81.756058 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 10.117 (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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -253.563385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.563385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.818765 (E_RNA) where: Base-Base interactions energy: -183.943 where: short stacking energy: -78.789 Base-Backbone interact. energy: -0.102 local terms energy: -78.773979 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -256.827140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.827140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.159974 (E_RNA) where: Base-Base interactions energy: -178.912 where: short stacking energy: -86.229 Base-Backbone interact. energy: -0.211 local terms energy: -87.037217 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 9.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -248.483187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.483187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.613584 (E_RNA) where: Base-Base interactions energy: -179.723 where: short stacking energy: -73.959 Base-Backbone interact. energy: 0.178 local terms energy: -79.068640 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 10.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -246.981720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.981720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.048043 (E_RNA) where: Base-Base interactions energy: -174.796 where: short stacking energy: -72.083 Base-Backbone interact. energy: -0.087 local terms energy: -82.165212 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 10.066 (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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -213.220449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.220449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.200945 (E_RNA) where: Base-Base interactions energy: -151.355 where: short stacking energy: -66.721 Base-Backbone interact. energy: 2.405 local terms energy: -74.251128 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 9.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -252.153696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.153696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.411450 (E_RNA) where: Base-Base interactions energy: -177.502 where: short stacking energy: -72.422 Base-Backbone interact. energy: 1.709 local terms energy: -86.619083 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 10.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -272.021257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.021257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.929174 (E_RNA) where: Base-Base interactions energy: -192.438 where: short stacking energy: -87.832 Base-Backbone interact. energy: -0.001 local terms energy: -89.490810 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 9.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -277.090582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.090582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.585687 (E_RNA) where: Base-Base interactions energy: -195.935 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.008 local terms energy: -91.642265 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 10.495 (S_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: 335 Temperature: 1.000000 Total energy: -269.421426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.421426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.951549 (E_RNA) where: Base-Base interactions energy: -182.036 where: short stacking energy: -79.709 Base-Backbone interact. energy: -0.001 local terms energy: -95.914414 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -255.084388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.084388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.872167 (E_RNA) where: Base-Base interactions energy: -176.021 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.002 local terms energy: -88.848729 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 9.788 (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: 335 Temperature: 1.100000 Total energy: -244.154753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.154753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.102502 (E_RNA) where: Base-Base interactions energy: -178.695 where: short stacking energy: -69.091 Base-Backbone interact. energy: -0.147 local terms energy: -75.259897 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 9.948 (S_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: 335 Temperature: 1.150000 Total energy: -250.931117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.931117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.387697 (E_RNA) where: Base-Base interactions energy: -175.779 where: short stacking energy: -73.305 Base-Backbone interact. energy: -0.007 local terms energy: -85.602039 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -243.251211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.251211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.336116 (E_RNA) where: Base-Base interactions energy: -176.983 where: short stacking energy: -74.249 Base-Backbone interact. energy: -0.078 local terms energy: -76.274413 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -229.146442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.146442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.075545 (E_RNA) where: Base-Base interactions energy: -157.501 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.076 local terms energy: -81.498696 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -231.387733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.387733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.082146 (E_RNA) where: Base-Base interactions energy: -160.600 where: short stacking energy: -67.438 Base-Backbone interact. energy: -0.531 local terms energy: -81.951436 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 11.694 (S_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: 335 Temperature: 1.350000 Total energy: -226.152693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.152693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.805250 (E_RNA) where: Base-Base interactions energy: -162.216 where: short stacking energy: -69.274 Base-Backbone interact. energy: 0.983 local terms energy: -75.571501 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -283.628046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.628046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.858024 (E_RNA) where: Base-Base interactions energy: -211.802 where: short stacking energy: -86.893 Base-Backbone interact. energy: -0.086 local terms energy: -80.969944 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 9.230 (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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -279.354898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.354898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.755299 (E_RNA) where: Base-Base interactions energy: -201.830 where: short stacking energy: -86.690 Base-Backbone interact. energy: -0.038 local terms energy: -87.887915 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 10.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -254.356026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.356026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.683161 (E_RNA) where: Base-Base interactions energy: -171.421 where: short stacking energy: -87.789 Base-Backbone interact. energy: -0.213 local terms energy: -94.050072 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 11.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -256.396887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.396887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.574240 (E_RNA) where: Base-Base interactions energy: -180.042 where: short stacking energy: -70.576 Base-Backbone interact. energy: -0.025 local terms energy: -85.507070 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -256.893913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.893913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.609997 (E_RNA) where: Base-Base interactions energy: -173.014 where: short stacking energy: -71.451 Base-Backbone interact. energy: -0.002 local terms energy: -93.594170 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. 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: -231.514159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.514159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.400062 (E_RNA) where: Base-Base interactions energy: -167.705 where: short stacking energy: -72.339 Base-Backbone interact. energy: -1.473 local terms energy: -73.222593 where: bonds (distance) C4'-P energy: -8.652 bonds (distance) P-C4' energy: -8.649 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 10.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -236.911727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.911727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.172849 (E_RNA) where: Base-Base interactions energy: -176.884 where: short stacking energy: -78.586 Base-Backbone interact. energy: -0.017 local terms energy: -69.271739 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 9.261 (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: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -240.569059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.569059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.705708 (E_RNA) where: Base-Base interactions energy: -168.848 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.000 local terms energy: -80.857592 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 9.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -229.822008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.822008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.666555 (E_RNA) where: Base-Base interactions energy: -159.499 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.000 local terms energy: -80.166977 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 9.845 (S_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: 336 Temperature: 1.350000 Total energy: -222.627313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.627313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.675874 (E_RNA) where: Base-Base interactions energy: -161.071 where: short stacking energy: -64.770 Base-Backbone interact. energy: -0.013 local terms energy: -70.591703 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 9.049 (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: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -281.610406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.610406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.416854 (E_RNA) where: Base-Base interactions energy: -208.610 where: short stacking energy: -83.564 Base-Backbone interact. energy: -0.010 local terms energy: -81.796517 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 8.806 (S_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: 337 Temperature: 0.950000 Total energy: -262.902001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.902001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.338515 (E_RNA) where: Base-Base interactions energy: -181.160 where: short stacking energy: -76.984 Base-Backbone interact. energy: -0.000 local terms energy: -91.177782 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 9.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -268.018545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.018545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.266961 (E_RNA) where: Base-Base interactions energy: -192.084 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.014 local terms energy: -86.168575 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 10.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -259.686725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.686725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.071713 (E_RNA) where: Base-Base interactions energy: -179.370 where: short stacking energy: -75.621 Base-Backbone interact. energy: -0.010 local terms energy: -89.691630 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 9.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -258.693680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.693680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.385117 (E_RNA) where: Base-Base interactions energy: -187.518 where: short stacking energy: -73.402 Base-Backbone interact. energy: 0.593 local terms energy: -80.460104 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 8.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -252.211184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.211184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.454121 (E_RNA) where: Base-Base interactions energy: -172.630 where: short stacking energy: -70.164 Base-Backbone interact. energy: -0.413 local terms energy: -89.411510 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 10.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -224.436816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.436816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.471721 (E_RNA) where: Base-Base interactions energy: -159.317 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.005 local terms energy: -76.149400 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 11.035 (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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -235.882132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.882132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.241776 (E_RNA) where: Base-Base interactions energy: -158.663 where: short stacking energy: -67.540 Base-Backbone interact. energy: -0.748 local terms energy: -86.830643 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -242.213500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.213500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.602301 (E_RNA) where: Base-Base interactions energy: -175.211 where: short stacking energy: -73.075 Base-Backbone interact. energy: 1.758 local terms energy: -78.148968 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -202.901388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.901388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.348029 (E_RNA) where: Base-Base interactions energy: -148.206 where: short stacking energy: -54.709 Base-Backbone interact. energy: -0.972 local terms energy: -65.170296 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 11.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -274.545990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.545990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.461379 (E_RNA) where: Base-Base interactions energy: -191.416 where: short stacking energy: -85.577 Base-Backbone interact. energy: 2.284 local terms energy: -94.329166 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 8.915 (S_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: 338 Temperature: 0.950000 Total energy: -266.768748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.768748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.317349 (E_RNA) where: Base-Base interactions energy: -197.707 where: short stacking energy: -81.576 Base-Backbone interact. energy: -0.008 local terms energy: -77.601447 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -263.475109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.475109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.326817 (E_RNA) where: Base-Base interactions energy: -185.797 where: short stacking energy: -82.189 Base-Backbone interact. energy: -0.347 local terms energy: -87.182182 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 9.852 (S_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: 338 Temperature: 1.050000 Total energy: -268.729896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.729896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.379178 (E_RNA) where: Base-Base interactions energy: -193.813 where: short stacking energy: -82.312 Base-Backbone interact. energy: -0.001 local terms energy: -84.565212 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -256.395354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.395354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.759377 (E_RNA) where: Base-Base interactions energy: -179.033 where: short stacking energy: -68.844 Base-Backbone interact. energy: -0.007 local terms energy: -87.719721 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -241.792145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.792145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.248839 (E_RNA) where: Base-Base interactions energy: -168.367 where: short stacking energy: -73.755 Base-Backbone interact. energy: -0.049 local terms energy: -83.832707 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -238.210916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.210916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.048584 (E_RNA) where: Base-Base interactions energy: -173.501 where: short stacking energy: -70.501 Base-Backbone interact. energy: -0.009 local terms energy: -73.538381 where: bonds (distance) C4'-P energy: -3.102 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -237.139840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.139840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.852671 (E_RNA) where: Base-Base interactions energy: -175.254 where: short stacking energy: -70.914 Base-Backbone interact. energy: -0.003 local terms energy: -72.596354 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -233.993600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.993600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.401736 (E_RNA) where: Base-Base interactions energy: -159.811 where: short stacking energy: -67.194 Base-Backbone interact. energy: -0.072 local terms energy: -82.519145 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 8.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -200.156703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.156703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.399533 (E_RNA) where: Base-Base interactions energy: -145.234 where: short stacking energy: -59.360 Base-Backbone interact. energy: -0.471 local terms energy: -65.694792 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -9.774 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 11.243 (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: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -272.779211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.779211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.541725 (E_RNA) where: Base-Base interactions energy: -190.669 where: short stacking energy: -81.647 Base-Backbone interact. energy: -0.005 local terms energy: -90.867683 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 8.763 (S_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: 339 Temperature: 0.950000 Total energy: -263.022491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.022491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.078341 (E_RNA) where: Base-Base interactions energy: -182.137 where: short stacking energy: -79.335 Base-Backbone interact. energy: -0.003 local terms energy: -89.938625 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 9.056 (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: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -264.942799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.942799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.615614 (E_RNA) where: Base-Base interactions energy: -194.658 where: short stacking energy: -74.647 Base-Backbone interact. energy: -0.046 local terms energy: -79.911236 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 9.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -262.417837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.417837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.303200 (E_RNA) where: Base-Base interactions energy: -178.731 where: short stacking energy: -78.515 Base-Backbone interact. energy: -0.001 local terms energy: -92.571488 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 8.885 (S_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: 339 Temperature: 1.100000 Total energy: -259.736934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.736934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.876209 (E_RNA) where: Base-Base interactions energy: -182.033 where: short stacking energy: -79.613 Base-Backbone interact. energy: 0.617 local terms energy: -87.460475 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -243.769404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.769404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.828830 (E_RNA) where: Base-Base interactions energy: -172.150 where: short stacking energy: -80.286 Base-Backbone interact. energy: 0.650 local terms energy: -81.328793 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 9.059 (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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -225.353365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.353365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.192964 (E_RNA) where: Base-Base interactions energy: -161.167 where: short stacking energy: -73.634 Base-Backbone interact. energy: -0.033 local terms energy: -73.993299 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -229.691856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.691856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.255045 (E_RNA) where: Base-Base interactions energy: -167.835 where: short stacking energy: -66.324 Base-Backbone interact. energy: -0.003 local terms energy: -71.416790 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -217.945600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.945600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.397330 (E_RNA) where: Base-Base interactions energy: -156.519 where: short stacking energy: -67.791 Base-Backbone interact. energy: -0.001 local terms energy: -71.877879 where: bonds (distance) C4'-P energy: -8.168 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -199.206845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.206845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.859659 (E_RNA) where: Base-Base interactions energy: -152.575 where: short stacking energy: -71.462 Base-Backbone interact. energy: 0.292 local terms energy: -55.576605 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -7.356 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -267.613142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.613142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.793834 (E_RNA) where: Base-Base interactions energy: -197.257 where: short stacking energy: -87.970 Base-Backbone interact. energy: 1.206 local terms energy: -80.742750 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -269.307919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.307919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.517224 (E_RNA) where: Base-Base interactions energy: -181.946 where: short stacking energy: -79.169 Base-Backbone interact. energy: -0.002 local terms energy: -96.568725 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 9.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -258.669696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.669696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.087818 (E_RNA) where: Base-Base interactions energy: -181.510 where: short stacking energy: -77.144 Base-Backbone interact. energy: -0.318 local terms energy: -85.259929 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -250.484224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.484224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.432151 (E_RNA) where: Base-Base interactions energy: -177.393 where: short stacking energy: -74.251 Base-Backbone interact. energy: -0.086 local terms energy: -82.952681 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -254.158403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.158403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.540988 (E_RNA) where: Base-Base interactions energy: -176.480 where: short stacking energy: -70.707 Base-Backbone interact. energy: -0.605 local terms energy: -86.455837 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -252.152839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.152839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.330259 (E_RNA) where: Base-Base interactions energy: -191.900 where: short stacking energy: -77.640 Base-Backbone interact. energy: -0.035 local terms energy: -71.395583 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 11.177 (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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -237.772919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.772919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.003113 (E_RNA) where: Base-Base interactions energy: -161.337 where: short stacking energy: -69.400 Base-Backbone interact. energy: 0.783 local terms energy: -85.448721 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -233.198280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.198280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.731764 (E_RNA) where: Base-Base interactions energy: -162.644 where: short stacking energy: -62.582 Base-Backbone interact. energy: -0.003 local terms energy: -79.084686 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -220.545286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.545286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.565844 (E_RNA) where: Base-Base interactions energy: -156.337 where: short stacking energy: -70.027 Base-Backbone interact. energy: -0.164 local terms energy: -73.065439 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 9.021 (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: 340 Temperature: 1.350000 Total energy: -209.236274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.236274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.095425 (E_RNA) where: Base-Base interactions energy: -148.562 where: short stacking energy: -66.762 Base-Backbone interact. energy: -0.150 local terms energy: -71.383405 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 10.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -279.181885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.181885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.293055 (E_RNA) where: Base-Base interactions energy: -199.117 where: short stacking energy: -79.725 Base-Backbone interact. energy: -1.070 local terms energy: -90.106569 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 11.111 (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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -266.551077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.551077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.189616 (E_RNA) where: Base-Base interactions energy: -185.056 where: short stacking energy: -77.687 Base-Backbone interact. energy: -0.000 local terms energy: -90.133651 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 8.639 (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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -268.680170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.680170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.391379 (E_RNA) where: Base-Base interactions energy: -188.101 where: short stacking energy: -88.425 Base-Backbone interact. energy: -0.001 local terms energy: -89.288702 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 8.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -269.534206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.534206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.595835 (E_RNA) where: Base-Base interactions energy: -195.988 where: short stacking energy: -83.237 Base-Backbone interact. energy: -0.129 local terms energy: -83.478797 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -259.345178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.345178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.870800 (E_RNA) where: Base-Base interactions energy: -191.063 where: short stacking energy: -74.268 Base-Backbone interact. energy: -0.095 local terms energy: -77.712884 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -248.168137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.168137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.062216 (E_RNA) where: Base-Base interactions energy: -167.309 where: short stacking energy: -73.001 Base-Backbone interact. energy: -0.008 local terms energy: -89.744727 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 8.894 (S_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: 341 Temperature: 1.200000 Total energy: -238.967864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.967864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.379749 (E_RNA) where: Base-Base interactions energy: -171.991 where: short stacking energy: -74.942 Base-Backbone interact. energy: -0.028 local terms energy: -75.360526 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -9.079 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -241.640035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.640035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.573867 (E_RNA) where: Base-Base interactions energy: -178.018 where: short stacking energy: -69.164 Base-Backbone interact. energy: -0.635 local terms energy: -72.920548 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 9.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -234.961506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.961506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.867479 (E_RNA) where: Base-Base interactions energy: -169.859 where: short stacking energy: -73.941 Base-Backbone interact. energy: -0.057 local terms energy: -74.951621 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -226.472192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.472192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.686102 (E_RNA) where: Base-Base interactions energy: -162.813 where: short stacking energy: -73.848 Base-Backbone interact. energy: -0.010 local terms energy: -72.863120 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -265.720950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.720950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.615074 (E_RNA) where: Base-Base interactions energy: -194.320 where: short stacking energy: -78.757 Base-Backbone interact. energy: -0.003 local terms energy: -81.292448 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 9.894 (S_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: -268.560149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.560149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.881797 (E_RNA) where: Base-Base interactions energy: -196.626 where: short stacking energy: -80.824 Base-Backbone interact. energy: -0.000 local terms energy: -81.255537 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -263.147560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.147560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.082339 (E_RNA) where: Base-Base interactions energy: -190.137 where: short stacking energy: -70.993 Base-Backbone interact. energy: -0.094 local terms energy: -81.851071 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -259.038208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.038208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.742845 (E_RNA) where: Base-Base interactions energy: -189.921 where: short stacking energy: -79.206 Base-Backbone interact. energy: -0.574 local terms energy: -78.247341 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 9.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -263.065444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.065444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.017085 (E_RNA) where: Base-Base interactions energy: -181.730 where: short stacking energy: -77.507 Base-Backbone interact. energy: 0.450 local terms energy: -91.737025 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 9.952 (S_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: 342 Temperature: 1.150000 Total energy: -251.336388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.336388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.518654 (E_RNA) where: Base-Base interactions energy: -177.751 where: short stacking energy: -77.987 Base-Backbone interact. energy: -0.001 local terms energy: -82.766526 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -249.171939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.171939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.519592 (E_RNA) where: Base-Base interactions energy: -176.570 where: short stacking energy: -74.687 Base-Backbone interact. energy: 0.169 local terms energy: -82.118974 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -242.417157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.417157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.708307 (E_RNA) where: Base-Base interactions energy: -173.955 where: short stacking energy: -74.779 Base-Backbone interact. energy: -0.008 local terms energy: -76.745174 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 8.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -225.846918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.846918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.609648 (E_RNA) where: Base-Base interactions energy: -156.870 where: short stacking energy: -74.989 Base-Backbone interact. energy: -0.009 local terms energy: -78.730415 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -200.110925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.110925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.911166 (E_RNA) where: Base-Base interactions energy: -142.108 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.703 local terms energy: -68.100607 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 10.800 (S_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: 343 Temperature: 0.900000 Total energy: -271.470967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.470967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.540034 (E_RNA) where: Base-Base interactions energy: -190.841 where: short stacking energy: -84.707 Base-Backbone interact. energy: -0.008 local terms energy: -89.691473 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -260.426999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.426999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.069533 (E_RNA) where: Base-Base interactions energy: -187.877 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.013 local terms energy: -81.179302 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 8.643 (S_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: -267.731863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.731863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.395957 (E_RNA) where: Base-Base interactions energy: -191.095 where: short stacking energy: -74.140 Base-Backbone interact. energy: -0.004 local terms energy: -85.297420 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 8.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -253.225773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.225773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.241098 (E_RNA) where: Base-Base interactions energy: -183.210 where: short stacking energy: -80.852 Base-Backbone interact. energy: 1.066 local terms energy: -80.096501 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 9.015 (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: 343 Temperature: 1.100000 Total energy: -261.274569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.274569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.811203 (E_RNA) where: Base-Base interactions energy: -193.719 where: short stacking energy: -85.255 Base-Backbone interact. energy: 0.149 local terms energy: -78.241202 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 10.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -250.686171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.686171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.363035 (E_RNA) where: Base-Base interactions energy: -180.160 where: short stacking energy: -70.892 Base-Backbone interact. energy: -0.004 local terms energy: -80.198806 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -248.445819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.445819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.593087 (E_RNA) where: Base-Base interactions energy: -174.935 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.024 local terms energy: -83.634520 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 10.147 (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: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -246.835395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.835395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.752619 (E_RNA) where: Base-Base interactions energy: -181.182 where: short stacking energy: -75.589 Base-Backbone interact. energy: 2.556 local terms energy: -77.126003 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 8.917 (S_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: 343 Temperature: 1.300000 Total energy: -224.989530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.989530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.813958 (E_RNA) where: Base-Base interactions energy: -161.245 where: short stacking energy: -68.400 Base-Backbone interact. energy: -0.292 local terms energy: -74.276474 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 10.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -197.418684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.418684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.885768 (E_RNA) where: Base-Base interactions energy: -141.552 where: short stacking energy: -58.070 Base-Backbone interact. energy: -0.019 local terms energy: -66.314504 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -9.162 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 10.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -274.097974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.097974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.196465 (E_RNA) where: Base-Base interactions energy: -204.565 where: short stacking energy: -81.166 Base-Backbone interact. energy: -0.043 local terms energy: -79.588361 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -1.440 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -279.426976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.426976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.685990 (E_RNA) where: Base-Base interactions energy: -199.556 where: short stacking energy: -87.649 Base-Backbone interact. energy: -0.000 local terms energy: -89.129689 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -266.126712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.126712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.357863 (E_RNA) where: Base-Base interactions energy: -190.205 where: short stacking energy: -74.297 Base-Backbone interact. energy: -0.011 local terms energy: -85.141739 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -264.045070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.045070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.634934 (E_RNA) where: Base-Base interactions energy: -186.223 where: short stacking energy: -82.891 Base-Backbone interact. energy: -0.088 local terms energy: -87.323266 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 9.590 (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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -265.530081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.530081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.477567 (E_RNA) where: Base-Base interactions energy: -197.501 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.000 local terms energy: -75.975786 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -247.689394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.689394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.678322 (E_RNA) where: Base-Base interactions energy: -179.046 where: short stacking energy: -73.979 Base-Backbone interact. energy: -0.007 local terms energy: -78.624883 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 9.989 (S_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: 344 Temperature: 1.200000 Total energy: -247.499941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.499941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.931326 (E_RNA) where: Base-Base interactions energy: -177.256 where: short stacking energy: -76.893 Base-Backbone interact. energy: -0.016 local terms energy: -78.659264 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -236.601376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.601376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.188806 (E_RNA) where: Base-Base interactions energy: -173.620 where: short stacking energy: -68.094 Base-Backbone interact. energy: 1.699 local terms energy: -74.267989 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -229.835233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.835233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.798527 (E_RNA) where: Base-Base interactions energy: -160.881 where: short stacking energy: -66.210 Base-Backbone interact. energy: -0.002 local terms energy: -79.915526 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -197.200189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.200189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.524929 (E_RNA) where: Base-Base interactions energy: -143.650 where: short stacking energy: -56.408 Base-Backbone interact. energy: -0.094 local terms energy: -62.781480 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -288.259965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.259965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.650130 (E_RNA) where: Base-Base interactions energy: -216.329 where: short stacking energy: -90.014 Base-Backbone interact. energy: -0.043 local terms energy: -82.278257 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 10.390 (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: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -276.696020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.696020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.668839 (E_RNA) where: Base-Base interactions energy: -198.660 where: short stacking energy: -79.681 Base-Backbone interact. energy: 0.378 local terms energy: -86.386132 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -263.009844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.009844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.994311 (E_RNA) where: Base-Base interactions energy: -183.515 where: short stacking energy: -78.329 Base-Backbone interact. energy: -0.001 local terms energy: -88.478939 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -277.671306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.671306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.614655 (E_RNA) where: Base-Base interactions energy: -194.779 where: short stacking energy: -80.154 Base-Backbone interact. energy: -0.726 local terms energy: -91.109875 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 8.943 (S_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: 345 Temperature: 1.100000 Total energy: -252.379925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.379925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.293020 (E_RNA) where: Base-Base interactions energy: -185.785 where: short stacking energy: -83.529 Base-Backbone interact. energy: -0.001 local terms energy: -75.507483 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -248.390126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.390126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.556056 (E_RNA) where: Base-Base interactions energy: -182.966 where: short stacking energy: -70.428 Base-Backbone interact. energy: -0.199 local terms energy: -75.390378 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 10.166 (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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -246.209727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.209727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.131554 (E_RNA) where: Base-Base interactions energy: -180.806 where: short stacking energy: -72.688 Base-Backbone interact. energy: -0.000 local terms energy: -75.324890 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 9.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -239.025746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.025746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.095146 (E_RNA) where: Base-Base interactions energy: -163.537 where: short stacking energy: -67.549 Base-Backbone interact. energy: -0.210 local terms energy: -85.348279 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 10.069 (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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -229.578946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.578946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.469555 (E_RNA) where: Base-Base interactions energy: -168.128 where: short stacking energy: -71.450 Base-Backbone interact. energy: -0.014 local terms energy: -71.327685 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 9.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -206.067168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.067168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.192192 (E_RNA) where: Base-Base interactions energy: -149.130 where: short stacking energy: -68.216 Base-Backbone interact. energy: 0.209 local terms energy: -66.270695 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 9.125 (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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -286.420769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.420769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.842811 (E_RNA) where: Base-Base interactions energy: -214.444 where: short stacking energy: -85.895 Base-Backbone interact. energy: -0.001 local terms energy: -82.398046 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 10.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -280.107269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.107269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.543373 (E_RNA) where: Base-Base interactions energy: -207.580 where: short stacking energy: -86.901 Base-Backbone interact. energy: -0.019 local terms energy: -81.944758 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -278.782416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.782416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.820829 (E_RNA) where: Base-Base interactions energy: -201.875 where: short stacking energy: -82.804 Base-Backbone interact. energy: -0.010 local terms energy: -85.936627 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 9.038 (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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -266.281001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.281001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.933756 (E_RNA) where: Base-Base interactions energy: -189.295 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.001 local terms energy: -85.637642 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -255.218412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.218412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.136726 (E_RNA) where: Base-Base interactions energy: -182.905 where: short stacking energy: -80.699 Base-Backbone interact. energy: -0.086 local terms energy: -82.145602 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 9.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -249.190631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.190631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.373335 (E_RNA) where: Base-Base interactions energy: -183.044 where: short stacking energy: -75.680 Base-Backbone interact. energy: -0.097 local terms energy: -75.232491 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -238.784182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.784182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.348940 (E_RNA) where: Base-Base interactions energy: -175.043 where: short stacking energy: -79.447 Base-Backbone interact. energy: -0.025 local terms energy: -71.281018 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -2.327 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -215.036807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.036807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.403007 (E_RNA) where: Base-Base interactions energy: -161.539 where: short stacking energy: -71.456 Base-Backbone interact. energy: -0.054 local terms energy: -67.809905 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 14.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -241.994319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.994319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.535512 (E_RNA) where: Base-Base interactions energy: -173.550 where: short stacking energy: -73.407 Base-Backbone interact. energy: -0.089 local terms energy: -77.896944 where: bonds (distance) C4'-P energy: -9.856 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 9.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -219.688249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.688249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.503366 (E_RNA) where: Base-Base interactions energy: -160.578 where: short stacking energy: -61.720 Base-Backbone interact. energy: -0.216 local terms energy: -68.708940 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -2.295 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 9.815 (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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -283.287266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.287266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.276296 (E_RNA) where: Base-Base interactions energy: -209.030 where: short stacking energy: -88.758 Base-Backbone interact. energy: -0.004 local terms energy: -83.242402 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 8.989 (S_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: -278.827272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.827272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.100595 (E_RNA) where: Base-Base interactions energy: -204.197 where: short stacking energy: -87.788 Base-Backbone interact. energy: -0.049 local terms energy: -84.854513 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 10.273 (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: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -273.595019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.595019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.071364 (E_RNA) where: Base-Base interactions energy: -203.508 where: short stacking energy: -83.665 Base-Backbone interact. energy: -0.001 local terms energy: -78.562452 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -264.079414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.079414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.701374 (E_RNA) where: Base-Base interactions energy: -187.202 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.002 local terms energy: -84.496801 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -255.181948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.181948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.768565 (E_RNA) where: Base-Base interactions energy: -179.401 where: short stacking energy: -77.475 Base-Backbone interact. energy: -0.001 local terms energy: -85.366418 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -251.459373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.459373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.483024 (E_RNA) where: Base-Base interactions energy: -188.474 where: short stacking energy: -73.562 Base-Backbone interact. energy: -0.061 local terms energy: -71.947418 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 9.024 (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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -248.873029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.873029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.031188 (E_RNA) where: Base-Base interactions energy: -181.899 where: short stacking energy: -78.971 Base-Backbone interact. energy: -0.224 local terms energy: -75.908499 where: bonds (distance) C4'-P energy: -6.816 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -241.693309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.693309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.318873 (E_RNA) where: Base-Base interactions energy: -172.625 where: short stacking energy: -74.601 Base-Backbone interact. energy: -0.006 local terms energy: -79.687961 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -11.005 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 10.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -205.383186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.383186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.943727 (E_RNA) where: Base-Base interactions energy: -149.131 where: short stacking energy: -69.630 Base-Backbone interact. energy: 0.200 local terms energy: -66.012648 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -9.126 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 9.561 (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: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -214.637013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.637013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.293164 (E_RNA) where: Base-Base interactions energy: -147.899 where: short stacking energy: -52.265 Base-Backbone interact. energy: -0.357 local terms energy: -79.037397 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 12.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -269.787199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.787199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.328741 (E_RNA) where: Base-Base interactions energy: -195.687 where: short stacking energy: -85.510 Base-Backbone interact. energy: -0.002 local terms energy: -83.640625 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -280.301519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.301519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.566140 (E_RNA) where: Base-Base interactions energy: -207.310 where: short stacking energy: -87.921 Base-Backbone interact. energy: -0.609 local terms energy: -82.646897 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -258.215839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.215839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.439704 (E_RNA) where: Base-Base interactions energy: -194.459 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.278 local terms energy: -73.702814 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -10.783 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 10.224 (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: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -253.044353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.044353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.546370 (E_RNA) where: Base-Base interactions energy: -181.020 where: short stacking energy: -73.560 Base-Backbone interact. energy: -0.172 local terms energy: -81.354978 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 9.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -260.739695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.739695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.798795 (E_RNA) where: Base-Base interactions energy: -188.161 where: short stacking energy: -74.671 Base-Backbone interact. energy: -0.014 local terms energy: -80.623380 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -247.058190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.058190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.594812 (E_RNA) where: Base-Base interactions energy: -166.329 where: short stacking energy: -76.562 Base-Backbone interact. energy: -0.001 local terms energy: -90.264529 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -257.737201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.737201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.259200 (E_RNA) where: Base-Base interactions energy: -185.977 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.006 local terms energy: -81.276291 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -248.300153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.300153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.024761 (E_RNA) where: Base-Base interactions energy: -174.523 where: short stacking energy: -73.634 Base-Backbone interact. energy: -0.374 local terms energy: -83.128334 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -208.548297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.548297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.799950 (E_RNA) where: Base-Base interactions energy: -151.920 where: short stacking energy: -59.857 Base-Backbone interact. energy: -0.082 local terms energy: -67.797896 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 11.252 (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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -212.398455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.398455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.520512 (E_RNA) where: Base-Base interactions energy: -157.916 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.375 local terms energy: -66.229705 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -9.902 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 12.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -265.144262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.144262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.955390 (E_RNA) where: Base-Base interactions energy: -176.761 where: short stacking energy: -72.963 Base-Backbone interact. energy: -0.820 local terms energy: -97.374170 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -279.435813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.435813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.520266 (E_RNA) where: Base-Base interactions energy: -211.296 where: short stacking energy: -86.730 Base-Backbone interact. energy: -0.001 local terms energy: -79.223557 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -261.116101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.116101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.509094 (E_RNA) where: Base-Base interactions energy: -179.502 where: short stacking energy: -77.706 Base-Backbone interact. energy: -0.282 local terms energy: -91.724698 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 10.393 (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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -257.004813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.004813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.006699 (E_RNA) where: Base-Base interactions energy: -177.384 where: short stacking energy: -78.977 Base-Backbone interact. energy: -0.322 local terms energy: -89.300855 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 10.002 (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: 349 Temperature: 1.100000 Total energy: -253.858458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.858458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.174276 (E_RNA) where: Base-Base interactions energy: -176.364 where: short stacking energy: -74.378 Base-Backbone interact. energy: -0.001 local terms energy: -86.809247 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 9.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -251.446997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.446997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.863469 (E_RNA) where: Base-Base interactions energy: -178.166 where: short stacking energy: -71.430 Base-Backbone interact. energy: 0.478 local terms energy: -84.175305 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -249.832225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.832225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.550648 (E_RNA) where: Base-Base interactions energy: -174.907 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.002 local terms energy: -85.641752 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 10.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -232.728684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.728684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.601233 (E_RNA) where: Base-Base interactions energy: -169.754 where: short stacking energy: -73.341 Base-Backbone interact. energy: -0.091 local terms energy: -72.756283 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -8.000 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -228.558605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.558605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.249480 (E_RNA) where: Base-Base interactions energy: -159.435 where: short stacking energy: -64.684 Base-Backbone interact. energy: -0.013 local terms energy: -78.801044 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -181.998236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.998236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.393148 (E_RNA) where: Base-Base interactions energy: -132.645 where: short stacking energy: -47.105 Base-Backbone interact. energy: -0.337 local terms energy: -59.410991 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -286.276026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.276026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.549201 (E_RNA) where: Base-Base interactions energy: -209.089 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.767 local terms energy: -86.693056 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 10.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -279.945826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.945826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.614302 (E_RNA) where: Base-Base interactions energy: -200.304 where: short stacking energy: -85.821 Base-Backbone interact. energy: -0.008 local terms energy: -88.302712 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 8.668 (S_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: 350 Temperature: 1.000000 Total energy: -267.486609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.486609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.359430 (E_RNA) where: Base-Base interactions energy: -184.079 where: short stacking energy: -78.905 Base-Backbone interact. energy: -0.052 local terms energy: -92.227656 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -262.810995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.810995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.363866 (E_RNA) where: Base-Base interactions energy: -177.089 where: short stacking energy: -78.130 Base-Backbone interact. energy: -0.001 local terms energy: -95.274490 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 9.553 (S_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: 350 Temperature: 1.100000 Total energy: -257.193396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.193396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.341417 (E_RNA) where: Base-Base interactions energy: -177.811 where: short stacking energy: -71.581 Base-Backbone interact. energy: 0.771 local terms energy: -89.302025 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 9.148 (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: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -249.245819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.245819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.073246 (E_RNA) where: Base-Base interactions energy: -179.566 where: short stacking energy: -75.481 Base-Backbone interact. energy: 0.336 local terms energy: -78.843216 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 8.827 (S_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: 350 Temperature: 1.200000 Total energy: -238.948370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.948370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.292299 (E_RNA) where: Base-Base interactions energy: -167.388 where: short stacking energy: -71.594 Base-Backbone interact. energy: 1.008 local terms energy: -81.912195 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -225.188390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.188390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.520891 (E_RNA) where: Base-Base interactions energy: -158.622 where: short stacking energy: -63.866 Base-Backbone interact. energy: -0.004 local terms energy: -76.894646 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: 10.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -242.442824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.442824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.984176 (E_RNA) where: Base-Base interactions energy: -174.787 where: short stacking energy: -80.306 Base-Backbone interact. energy: -0.055 local terms energy: -76.141552 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -10.510 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -216.373923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.373923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.179944 (E_RNA) where: Base-Base interactions energy: -154.433 where: short stacking energy: -59.306 Base-Backbone interact. energy: -0.585 local terms energy: -70.162390 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -286.716837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.716837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.641191 (E_RNA) where: Base-Base interactions energy: -211.154 where: short stacking energy: -86.608 Base-Backbone interact. energy: -0.012 local terms energy: -84.475251 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 8.924 (S_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: 351 Temperature: 0.950000 Total energy: -267.980181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.980181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.157045 (E_RNA) where: Base-Base interactions energy: -197.078 where: short stacking energy: -84.959 Base-Backbone interact. energy: -0.002 local terms energy: -80.077839 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -10.308 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -265.270304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.270304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.279953 (E_RNA) where: Base-Base interactions energy: -190.211 where: short stacking energy: -84.566 Base-Backbone interact. energy: -0.009 local terms energy: -85.059715 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -261.735635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.735635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.274509 (E_RNA) where: Base-Base interactions energy: -184.227 where: short stacking energy: -80.136 Base-Backbone interact. energy: -0.025 local terms energy: -87.023147 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -249.388811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.388811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.493217 (E_RNA) where: Base-Base interactions energy: -175.780 where: short stacking energy: -78.122 Base-Backbone interact. energy: -0.004 local terms energy: -82.709449 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 9.104 (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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -237.502060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.502060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.106205 (E_RNA) where: Base-Base interactions energy: -177.039 where: short stacking energy: -73.705 Base-Backbone interact. energy: -0.297 local terms energy: -69.770647 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 9.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -244.463302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.463302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.382999 (E_RNA) where: Base-Base interactions energy: -168.717 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.066 local terms energy: -85.599155 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -233.555654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.555654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.594334 (E_RNA) where: Base-Base interactions energy: -161.766 where: short stacking energy: -60.173 Base-Backbone interact. energy: 0.713 local terms energy: -82.541177 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 10.039 (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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -222.362039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.362039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.859885 (E_RNA) where: Base-Base interactions energy: -158.444 where: short stacking energy: -70.084 Base-Backbone interact. energy: -0.049 local terms energy: -74.367664 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -224.499176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.499176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.253388 (E_RNA) where: Base-Base interactions energy: -163.796 where: short stacking energy: -71.820 Base-Backbone interact. energy: 0.085 local terms energy: -68.541856 where: bonds (distance) C4'-P energy: -7.136 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -285.064315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.064315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.165022 (E_RNA) where: Base-Base interactions energy: -208.163 where: short stacking energy: -91.195 Base-Backbone interact. energy: -0.067 local terms energy: -86.935436 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 10.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -268.545680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.545680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.186254 (E_RNA) where: Base-Base interactions energy: -184.990 where: short stacking energy: -79.274 Base-Backbone interact. energy: -0.040 local terms energy: -94.155733 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -26.343 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -268.408626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.408626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.646613 (E_RNA) where: Base-Base interactions energy: -204.104 where: short stacking energy: -85.257 Base-Backbone interact. energy: -0.095 local terms energy: -74.448364 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -3.113 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 10.238 (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: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -273.279440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.279440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.845114 (E_RNA) where: Base-Base interactions energy: -204.508 where: short stacking energy: -84.233 Base-Backbone interact. energy: -0.001 local terms energy: -77.335800 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -249.744830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.744830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.602266 (E_RNA) where: Base-Base interactions energy: -172.857 where: short stacking energy: -73.358 Base-Backbone interact. energy: 0.100 local terms energy: -85.845529 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. 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: -247.507791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.507791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.609591 (E_RNA) where: Base-Base interactions energy: -172.381 where: short stacking energy: -73.757 Base-Backbone interact. energy: -0.043 local terms energy: -86.185888 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 11.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -238.153244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.153244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.383569 (E_RNA) where: Base-Base interactions energy: -172.807 where: short stacking energy: -63.387 Base-Backbone interact. energy: -0.128 local terms energy: -75.449254 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 10.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -235.356122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.356122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.965292 (E_RNA) where: Base-Base interactions energy: -162.724 where: short stacking energy: -73.932 Base-Backbone interact. energy: -0.018 local terms energy: -82.222923 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -226.281108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.281108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.365427 (E_RNA) where: Base-Base interactions energy: -169.581 where: short stacking energy: -76.286 Base-Backbone interact. energy: -0.166 local terms energy: -66.617905 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -8.712 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 10.084 (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: 352 Temperature: 1.350000 Total energy: -227.776532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.776532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.635160 (E_RNA) where: Base-Base interactions energy: -166.550 where: short stacking energy: -70.956 Base-Backbone interact. energy: -0.045 local terms energy: -71.040006 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -283.678608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.678608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.351865 (E_RNA) where: Base-Base interactions energy: -199.544 where: short stacking energy: -83.129 Base-Backbone interact. energy: -0.048 local terms energy: -92.759722 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 8.673 (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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -279.959349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.959349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.105013 (E_RNA) where: Base-Base interactions energy: -206.897 where: short stacking energy: -82.919 Base-Backbone interact. energy: -0.474 local terms energy: -82.734174 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 10.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -272.844740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.844740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.362681 (E_RNA) where: Base-Base interactions energy: -194.497 where: short stacking energy: -80.501 Base-Backbone interact. energy: -0.004 local terms energy: -88.861757 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -251.804021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.804021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.407318 (E_RNA) where: Base-Base interactions energy: -180.450 where: short stacking energy: -72.458 Base-Backbone interact. energy: -0.020 local terms energy: -81.937784 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 10.603 (S_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: 353 Temperature: 1.100000 Total energy: -260.269374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.269374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.172766 (E_RNA) where: Base-Base interactions energy: -189.203 where: short stacking energy: -76.933 Base-Backbone interact. energy: -0.022 local terms energy: -79.948071 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -257.686811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.686811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.328778 (E_RNA) where: Base-Base interactions energy: -193.570 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.010 local terms energy: -72.749347 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -257.205061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.205061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.762039 (E_RNA) where: Base-Base interactions energy: -177.425 where: short stacking energy: -65.031 Base-Backbone interact. energy: 0.137 local terms energy: -89.473492 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -249.802086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.802086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.931032 (E_RNA) where: Base-Base interactions energy: -172.869 where: short stacking energy: -74.391 Base-Backbone interact. energy: -0.009 local terms energy: -86.053798 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 9.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -239.955286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.955286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.111263 (E_RNA) where: Base-Base interactions energy: -167.377 where: short stacking energy: -78.683 Base-Backbone interact. energy: -0.158 local terms energy: -81.575785 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 9.156 (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: 353 Temperature: 1.350000 Total energy: -222.016789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.016789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.784223 (E_RNA) where: Base-Base interactions energy: -165.002 where: short stacking energy: -62.428 Base-Backbone interact. energy: -0.082 local terms energy: -66.700417 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -282.513793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.513793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.366504 (E_RNA) where: Base-Base interactions energy: -207.530 where: short stacking energy: -86.871 Base-Backbone interact. energy: -0.008 local terms energy: -84.828119 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 9.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -282.670611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.670611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.840785 (E_RNA) where: Base-Base interactions energy: -208.565 where: short stacking energy: -89.536 Base-Backbone interact. energy: -0.010 local terms energy: -84.266021 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 10.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -272.070947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.070947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.192223 (E_RNA) where: Base-Base interactions energy: -203.157 where: short stacking energy: -77.105 Base-Backbone interact. energy: -0.003 local terms energy: -79.032071 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 10.121 (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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -264.652922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.652922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.789217 (E_RNA) where: Base-Base interactions energy: -187.437 where: short stacking energy: -79.974 Base-Backbone interact. energy: -0.164 local terms energy: -87.187872 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 10.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -249.079510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.079510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.569056 (E_RNA) where: Base-Base interactions energy: -182.813 where: short stacking energy: -80.500 Base-Backbone interact. energy: -0.036 local terms energy: -75.720699 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 9.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -253.015075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.015075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.500853 (E_RNA) where: Base-Base interactions energy: -191.479 where: short stacking energy: -77.665 Base-Backbone interact. energy: -0.026 local terms energy: -70.996699 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -247.975520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.975520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.909300 (E_RNA) where: Base-Base interactions energy: -177.028 where: short stacking energy: -73.237 Base-Backbone interact. energy: 0.090 local terms energy: -78.971089 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -235.075754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.075754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.627446 (E_RNA) where: Base-Base interactions energy: -168.206 where: short stacking energy: -73.485 Base-Backbone interact. energy: 2.037 local terms energy: -79.458644 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 10.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -233.089841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.089841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.327329 (E_RNA) where: Base-Base interactions energy: -162.738 where: short stacking energy: -70.485 Base-Backbone interact. energy: -0.088 local terms energy: -79.501243 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -199.659953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.659953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.169439 (E_RNA) where: Base-Base interactions energy: -143.683 where: short stacking energy: -64.421 Base-Backbone interact. energy: -0.115 local terms energy: -65.371690 where: bonds (distance) C4'-P energy: -8.453 bonds (distance) P-C4' energy: -10.970 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 9.509 (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: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -281.463247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.463247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.272448 (E_RNA) where: Base-Base interactions energy: -207.250 where: short stacking energy: -90.558 Base-Backbone interact. energy: -0.015 local terms energy: -84.007207 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -281.893976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.893976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.021012 (E_RNA) where: Base-Base interactions energy: -205.855 where: short stacking energy: -86.047 Base-Backbone interact. energy: -0.012 local terms energy: -85.153501 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -273.853985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.853985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.607271 (E_RNA) where: Base-Base interactions energy: -202.554 where: short stacking energy: -83.471 Base-Backbone interact. energy: -0.002 local terms energy: -80.051336 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 8.753 (S_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: 355 Temperature: 1.050000 Total energy: -262.689927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.689927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.241911 (E_RNA) where: Base-Base interactions energy: -187.963 where: short stacking energy: -70.711 Base-Backbone interact. energy: -0.005 local terms energy: -84.273627 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 9.552 (S_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: 355 Temperature: 1.100000 Total energy: -246.574509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.574509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.068473 (E_RNA) where: Base-Base interactions energy: -178.315 where: short stacking energy: -68.535 Base-Backbone interact. energy: -0.121 local terms energy: -77.631644 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -236.374483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.374483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.334578 (E_RNA) where: Base-Base interactions energy: -160.228 where: short stacking energy: -69.404 Base-Backbone interact. energy: -0.101 local terms energy: -86.005457 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 9.960 (S_DIST_RNA) chem. 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: -247.789622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.789622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.145704 (E_RNA) where: Base-Base interactions energy: -174.105 where: short stacking energy: -76.283 Base-Backbone interact. energy: -0.001 local terms energy: -82.040544 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -243.784568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.784568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.024587 (E_RNA) where: Base-Base interactions energy: -174.197 where: short stacking energy: -70.443 Base-Backbone interact. energy: -0.027 local terms energy: -80.800511 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 11.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -225.318076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.318076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.846165 (E_RNA) where: Base-Base interactions energy: -152.808 where: short stacking energy: -70.098 Base-Backbone interact. energy: -0.008 local terms energy: -82.030200 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 9.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -213.133729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.133729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.736095 (E_RNA) where: Base-Base interactions energy: -167.397 where: short stacking energy: -64.413 Base-Backbone interact. energy: -0.057 local terms energy: -56.282486 where: bonds (distance) C4'-P energy: -9.304 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 10.602 (S_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: 356 Temperature: 0.900000 Total energy: -280.754402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.754402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.392286 (E_RNA) where: Base-Base interactions energy: -206.957 where: short stacking energy: -86.351 Base-Backbone interact. energy: -0.613 local terms energy: -81.822610 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -4.076 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 8.638 (S_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: 356 Temperature: 0.950000 Total energy: -282.497358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.497358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.772574 (E_RNA) where: Base-Base interactions energy: -204.746 where: short stacking energy: -84.984 Base-Backbone interact. energy: -0.003 local terms energy: -88.022866 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 10.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -275.502397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.502397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.544184 (E_RNA) where: Base-Base interactions energy: -205.393 where: short stacking energy: -89.223 Base-Backbone interact. energy: -0.410 local terms energy: -79.740493 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 10.042 (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: 356 Temperature: 1.050000 Total energy: -266.739511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.739511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.768464 (E_RNA) where: Base-Base interactions energy: -186.135 where: short stacking energy: -82.199 Base-Backbone interact. energy: -0.000 local terms energy: -89.632603 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 9.029 (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: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -267.006804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.006804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.270869 (E_RNA) where: Base-Base interactions energy: -186.482 where: short stacking energy: -85.871 Base-Backbone interact. energy: -0.002 local terms energy: -89.786625 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -261.721002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.721002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.386990 (E_RNA) where: Base-Base interactions energy: -190.333 where: short stacking energy: -77.910 Base-Backbone interact. energy: -0.008 local terms energy: -80.046875 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -250.184016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.184016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.316732 (E_RNA) where: Base-Base interactions energy: -184.999 where: short stacking energy: -78.749 Base-Backbone interact. energy: 1.574 local terms energy: -76.891690 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 10.133 (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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -239.996160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.996160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.289548 (E_RNA) where: Base-Base interactions energy: -170.859 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.105 local terms energy: -78.326011 where: bonds (distance) C4'-P energy: -9.695 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 9.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -225.952104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.952104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.656436 (E_RNA) where: Base-Base interactions energy: -162.607 where: short stacking energy: -69.424 Base-Backbone interact. energy: -0.010 local terms energy: -72.039999 where: bonds (distance) C4'-P energy: -9.119 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 8.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -204.724149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.724149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.365860 (E_RNA) where: Base-Base interactions energy: -136.062 where: short stacking energy: -67.879 Base-Backbone interact. energy: -0.315 local terms energy: -78.988830 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 10.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -283.766792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.766792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.578589 (E_RNA) where: Base-Base interactions energy: -209.408 where: short stacking energy: -86.438 Base-Backbone interact. energy: 0.761 local terms energy: -83.931210 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 8.812 (S_DIST_RNA) chem. 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: -273.930687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.930687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.811985 (E_RNA) where: Base-Base interactions energy: -200.300 where: short stacking energy: -84.038 Base-Backbone interact. energy: -0.041 local terms energy: -83.470591 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -282.578507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.578507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.083324 (E_RNA) where: Base-Base interactions energy: -211.720 where: short stacking energy: -85.630 Base-Backbone interact. energy: 0.671 local terms energy: -81.034024 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -256.703941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.703941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.952387 (E_RNA) where: Base-Base interactions energy: -186.535 where: short stacking energy: -75.299 Base-Backbone interact. energy: -0.031 local terms energy: -80.385859 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 10.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -256.052631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.052631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.940992 (E_RNA) where: Base-Base interactions energy: -180.035 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.051 local terms energy: -84.854989 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -248.938877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.938877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.655647 (E_RNA) where: Base-Base interactions energy: -185.548 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.635 local terms energy: -72.472541 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 9.717 (S_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: 357 Temperature: 1.200000 Total energy: -246.733974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.733974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.937013 (E_RNA) where: Base-Base interactions energy: -170.282 where: short stacking energy: -77.968 Base-Backbone interact. energy: -0.001 local terms energy: -86.654674 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 10.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -238.409786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.409786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.542065 (E_RNA) where: Base-Base interactions energy: -164.852 where: short stacking energy: -68.587 Base-Backbone interact. energy: 0.301 local terms energy: -82.991318 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 9.132 (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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -233.537036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.537036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.308056 (E_RNA) where: Base-Base interactions energy: -168.835 where: short stacking energy: -69.021 Base-Backbone interact. energy: -0.013 local terms energy: -73.460082 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -198.639319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.639319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.256900 (E_RNA) where: Base-Base interactions energy: -149.273 where: short stacking energy: -66.745 Base-Backbone interact. energy: -0.054 local terms energy: -63.930140 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 14.618 (S_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: 358 Temperature: 0.900000 Total energy: -293.035727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.035727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.675132 (E_RNA) where: Base-Base interactions energy: -209.765 where: short stacking energy: -91.721 Base-Backbone interact. energy: -0.809 local terms energy: -91.100907 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. 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: -277.588438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.588438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.629164 (E_RNA) where: Base-Base interactions energy: -197.361 where: short stacking energy: -86.274 Base-Backbone interact. energy: -0.001 local terms energy: -89.266752 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 9.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -273.718479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.718479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.555190 (E_RNA) where: Base-Base interactions energy: -198.285 where: short stacking energy: -81.946 Base-Backbone interact. energy: -0.589 local terms energy: -83.681551 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 8.837 (S_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: 358 Temperature: 1.050000 Total energy: -260.546622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.546622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.404504 (E_RNA) where: Base-Base interactions energy: -190.378 where: short stacking energy: -79.934 Base-Backbone interact. energy: -0.151 local terms energy: -78.875992 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -265.392051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.392051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.161125 (E_RNA) where: Base-Base interactions energy: -191.069 where: short stacking energy: -79.022 Base-Backbone interact. energy: -0.000 local terms energy: -83.091915 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 8.769 (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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -247.896526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.896526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.582628 (E_RNA) where: Base-Base interactions energy: -177.646 where: short stacking energy: -78.220 Base-Backbone interact. energy: -0.292 local terms energy: -78.645108 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -257.124498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.124498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.129574 (E_RNA) where: Base-Base interactions energy: -189.067 where: short stacking energy: -74.832 Base-Backbone interact. energy: -0.001 local terms energy: -77.060818 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 9.005 (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: 358 Temperature: 1.250000 Total energy: -244.646073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.646073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.688029 (E_RNA) where: Base-Base interactions energy: -171.208 where: short stacking energy: -74.034 Base-Backbone interact. energy: 0.114 local terms energy: -82.593915 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -217.752769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.752769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.035406 (E_RNA) where: Base-Base interactions energy: -151.516 where: short stacking energy: -63.086 Base-Backbone interact. energy: -0.111 local terms energy: -76.408369 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -10.578 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -176.533735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.533735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.149671 (E_RNA) where: Base-Base interactions energy: -127.643 where: short stacking energy: -56.596 Base-Backbone interact. energy: -0.576 local terms energy: -61.930946 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 13.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -286.918090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.918090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.760345 (E_RNA) where: Base-Base interactions energy: -209.959 where: short stacking energy: -87.362 Base-Backbone interact. energy: -0.590 local terms energy: -86.211037 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 9.842 (S_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: 359 Temperature: 0.950000 Total energy: -269.016918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.016918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.088948 (E_RNA) where: Base-Base interactions energy: -202.657 where: short stacking energy: -79.103 Base-Backbone interact. energy: -0.213 local terms energy: -75.218916 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 9.072 (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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -270.926535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.926535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.129304 (E_RNA) where: Base-Base interactions energy: -192.432 where: short stacking energy: -79.743 Base-Backbone interact. energy: -0.001 local terms energy: -87.697076 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 9.203 (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: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -256.058397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.058397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.246493 (E_RNA) where: Base-Base interactions energy: -182.328 where: short stacking energy: -74.901 Base-Backbone interact. energy: -0.000 local terms energy: -83.917806 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 10.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -259.540404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.540404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.384669 (E_RNA) where: Base-Base interactions energy: -185.369 where: short stacking energy: -74.576 Base-Backbone interact. energy: 0.516 local terms energy: -84.531810 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 9.844 (S_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: 359 Temperature: 1.150000 Total energy: -254.122886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.122886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.802735 (E_RNA) where: Base-Base interactions energy: -177.939 where: short stacking energy: -71.766 Base-Backbone interact. energy: -0.001 local terms energy: -84.862806 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 8.680 (S_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: 359 Temperature: 1.200000 Total energy: -247.726919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.726919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.576034 (E_RNA) where: Base-Base interactions energy: -173.509 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.858 local terms energy: -83.208973 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -224.918229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.918229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.910652 (E_RNA) where: Base-Base interactions energy: -167.338 where: short stacking energy: -72.171 Base-Backbone interact. energy: -0.014 local terms energy: -66.559047 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -10.518 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 8.992 (S_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: 359 Temperature: 1.300000 Total energy: -227.701120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.701120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.885571 (E_RNA) where: Base-Base interactions energy: -162.032 where: short stacking energy: -75.708 Base-Backbone interact. energy: -0.007 local terms energy: -75.846539 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 10.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -210.388520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.388520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.007252 (E_RNA) where: Base-Base interactions energy: -145.111 where: short stacking energy: -58.680 Base-Backbone interact. energy: -0.093 local terms energy: -73.802752 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -9.325 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -280.675750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.675750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.677679 (E_RNA) where: Base-Base interactions energy: -206.802 where: short stacking energy: -83.614 Base-Backbone interact. energy: -0.083 local terms energy: -83.792693 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 10.002 (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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -260.405380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.405380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.444842 (E_RNA) where: Base-Base interactions energy: -193.147 where: short stacking energy: -72.745 Base-Backbone interact. energy: -0.009 local terms energy: -76.289362 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 9.039 (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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -258.197685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.197685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.975341 (E_RNA) where: Base-Base interactions energy: -183.570 where: short stacking energy: -81.966 Base-Backbone interact. energy: -0.103 local terms energy: -83.302159 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. 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: -257.202039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.202039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.785094 (E_RNA) where: Base-Base interactions energy: -183.495 where: short stacking energy: -77.681 Base-Backbone interact. energy: -0.045 local terms energy: -84.245475 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 10.583 (S_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: 360 Temperature: 1.100000 Total energy: -261.085615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.085615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.290097 (E_RNA) where: Base-Base interactions energy: -199.870 where: short stacking energy: -84.416 Base-Backbone interact. energy: -0.002 local terms energy: -70.418040 where: bonds (distance) C4'-P energy: 0.396 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -241.962804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.962804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.556021 (E_RNA) where: Base-Base interactions energy: -171.236 where: short stacking energy: -68.943 Base-Backbone interact. energy: -0.029 local terms energy: -80.291149 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 9.593 (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: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -248.539758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.539758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.758816 (E_RNA) where: Base-Base interactions energy: -177.921 where: short stacking energy: -78.596 Base-Backbone interact. energy: -0.001 local terms energy: -80.837695 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -8.623 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 10.219 (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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -227.258541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.258541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.815100 (E_RNA) where: Base-Base interactions energy: -167.102 where: short stacking energy: -64.378 Base-Backbone interact. energy: -0.186 local terms energy: -68.526681 where: bonds (distance) C4'-P energy: -5.276 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 8.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -223.847870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.847870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.047126 (E_RNA) where: Base-Base interactions energy: -175.240 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.071 local terms energy: -61.735499 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -5.063 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 13.199 (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: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -227.584014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.584014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.385256 (E_RNA) where: Base-Base interactions energy: -160.597 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.317 local terms energy: -76.471520 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 9.801 (S_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: 361 Temperature: 0.900000 Total energy: -290.471142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.471142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.649197 (E_RNA) where: Base-Base interactions energy: -210.854 where: short stacking energy: -91.744 Base-Backbone interact. energy: -0.011 local terms energy: -87.784033 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -266.918044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.918044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.158571 (E_RNA) where: Base-Base interactions energy: -188.076 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.001 local terms energy: -88.081012 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 9.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -275.155315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.155315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.450643 (E_RNA) where: Base-Base interactions energy: -200.235 where: short stacking energy: -86.223 Base-Backbone interact. energy: -0.005 local terms energy: -84.210730 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -265.131129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.131129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.910981 (E_RNA) where: Base-Base interactions energy: -187.037 where: short stacking energy: -73.537 Base-Backbone interact. energy: -0.024 local terms energy: -87.849620 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. 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: -251.687687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.687687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.522538 (E_RNA) where: Base-Base interactions energy: -180.777 where: short stacking energy: -76.121 Base-Backbone interact. energy: -0.210 local terms energy: -79.535904 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -250.679297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.679297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.482526 (E_RNA) where: Base-Base interactions energy: -186.883 where: short stacking energy: -73.744 Base-Backbone interact. energy: -0.320 local terms energy: -73.280040 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -245.326733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.326733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.193342 (E_RNA) where: Base-Base interactions energy: -172.057 where: short stacking energy: -69.833 Base-Backbone interact. energy: -0.024 local terms energy: -83.112410 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 9.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -247.155008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.155008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.940056 (E_RNA) where: Base-Base interactions energy: -175.193 where: short stacking energy: -79.470 Base-Backbone interact. energy: -0.060 local terms energy: -80.687138 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -228.785895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.785895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.886017 (E_RNA) where: Base-Base interactions energy: -170.456 where: short stacking energy: -71.203 Base-Backbone interact. energy: -0.015 local terms energy: -68.414943 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 10.100 (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: 361 Temperature: 1.350000 Total energy: -190.322081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.322081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.419143 (E_RNA) where: Base-Base interactions energy: -131.100 where: short stacking energy: -53.547 Base-Backbone interact. energy: -0.529 local terms energy: -69.789667 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 11.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -276.676138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.676138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.287519 (E_RNA) where: Base-Base interactions energy: -197.458 where: short stacking energy: -81.889 Base-Backbone interact. energy: -0.001 local terms energy: -88.828678 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -281.599023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.599023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.157662 (E_RNA) where: Base-Base interactions energy: -205.953 where: short stacking energy: -83.887 Base-Backbone interact. energy: -0.022 local terms energy: -85.182153 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 9.559 (S_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: 362 Temperature: 1.000000 Total energy: -271.995741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.995741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.929376 (E_RNA) where: Base-Base interactions energy: -192.632 where: short stacking energy: -80.737 Base-Backbone interact. energy: -0.002 local terms energy: -89.295201 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 9.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -269.795978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.795978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.099044 (E_RNA) where: Base-Base interactions energy: -194.994 where: short stacking energy: -84.071 Base-Backbone interact. energy: -0.062 local terms energy: -84.042467 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 9.303 (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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -270.691576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.691576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.711976 (E_RNA) where: Base-Base interactions energy: -200.120 where: short stacking energy: -78.843 Base-Backbone interact. energy: -0.008 local terms energy: -79.583845 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 9.020 (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: 362 Temperature: 1.150000 Total energy: -247.601500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.601500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.403595 (E_RNA) where: Base-Base interactions energy: -171.613 where: short stacking energy: -79.255 Base-Backbone interact. energy: -0.006 local terms energy: -85.784393 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -252.433365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.433365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.972294 (E_RNA) where: Base-Base interactions energy: -170.535 where: short stacking energy: -75.934 Base-Backbone interact. energy: -0.569 local terms energy: -89.868837 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -241.424952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.424952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.577949 (E_RNA) where: Base-Base interactions energy: -170.751 where: short stacking energy: -66.515 Base-Backbone interact. energy: -0.099 local terms energy: -79.728168 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -233.849992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.849992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.154430 (E_RNA) where: Base-Base interactions energy: -171.273 where: short stacking energy: -71.048 Base-Backbone interact. energy: -0.106 local terms energy: -72.775747 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 10.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -215.944874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.944874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.903174 (E_RNA) where: Base-Base interactions energy: -152.984 where: short stacking energy: -57.719 Base-Backbone interact. energy: -0.010 local terms energy: -71.909636 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -265.320841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.320841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.064801 (E_RNA) where: Base-Base interactions energy: -190.080 where: short stacking energy: -83.021 Base-Backbone interact. energy: -0.172 local terms energy: -84.813229 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 9.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -273.509178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.509178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.980776 (E_RNA) where: Base-Base interactions energy: -197.368 where: short stacking energy: -83.344 Base-Backbone interact. energy: -0.056 local terms energy: -85.556081 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -269.007288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.007288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.062219 (E_RNA) where: Base-Base interactions energy: -192.053 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.000 local terms energy: -86.008946 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -261.167930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.167930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.775004 (E_RNA) where: Base-Base interactions energy: -189.858 where: short stacking energy: -72.001 Base-Backbone interact. energy: -0.472 local terms energy: -79.444395 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -261.502343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.502343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.600458 (E_RNA) where: Base-Base interactions energy: -188.502 where: short stacking energy: -69.518 Base-Backbone interact. energy: -0.476 local terms energy: -81.621996 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -3.404 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 9.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -253.229451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.229451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.982119 (E_RNA) where: Base-Base interactions energy: -177.702 where: short stacking energy: -75.216 Base-Backbone interact. energy: -0.305 local terms energy: -85.974658 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 10.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -247.238131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.238131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.189484 (E_RNA) where: Base-Base interactions energy: -183.636 where: short stacking energy: -75.417 Base-Backbone interact. energy: 2.560 local terms energy: -75.112862 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -233.088549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.088549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.039851 (E_RNA) where: Base-Base interactions energy: -167.577 where: short stacking energy: -72.338 Base-Backbone interact. energy: -0.003 local terms energy: -74.460569 where: bonds (distance) C4'-P energy: -9.477 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -234.237907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.237907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.579408 (E_RNA) where: Base-Base interactions energy: -170.737 where: short stacking energy: -73.204 Base-Backbone interact. energy: -0.164 local terms energy: -73.678343 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 10.342 (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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -214.200523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.200523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.016294 (E_RNA) where: Base-Base interactions energy: -150.496 where: short stacking energy: -55.134 Base-Backbone interact. energy: -0.204 local terms energy: -73.316183 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 9.816 (S_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: 364 Temperature: 0.900000 Total energy: -263.433159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.433159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.353528 (E_RNA) where: Base-Base interactions energy: -185.695 where: short stacking energy: -85.937 Base-Backbone interact. energy: -0.014 local terms energy: -89.645214 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -263.615697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.615697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.348867 (E_RNA) where: Base-Base interactions energy: -188.123 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.482 local terms energy: -83.743358 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 8.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -263.875312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.875312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.443801 (E_RNA) where: Base-Base interactions energy: -187.326 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.005 local terms energy: -86.112750 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -272.812354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.812354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.553829 (E_RNA) where: Base-Base interactions energy: -202.207 where: short stacking energy: -82.612 Base-Backbone interact. energy: -0.037 local terms energy: -80.310189 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 9.741 (S_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: 364 Temperature: 1.100000 Total energy: -241.925115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.925115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.651479 (E_RNA) where: Base-Base interactions energy: -172.392 where: short stacking energy: -68.891 Base-Backbone interact. energy: -0.002 local terms energy: -79.257382 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. 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: -249.598728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.598728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.748524 (E_RNA) where: Base-Base interactions energy: -177.385 where: short stacking energy: -78.472 Base-Backbone interact. energy: -0.001 local terms energy: -80.362791 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -11.255 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 8.150 (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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -238.839632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.839632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.042552 (E_RNA) where: Base-Base interactions energy: -172.681 where: short stacking energy: -69.679 Base-Backbone interact. energy: -0.113 local terms energy: -75.248083 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 9.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -232.906401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.906401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.146774 (E_RNA) where: Base-Base interactions energy: -168.194 where: short stacking energy: -73.681 Base-Backbone interact. energy: 0.992 local terms energy: -74.944986 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 9.240 (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: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -216.145049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.145049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.720450 (E_RNA) where: Base-Base interactions energy: -154.866 where: short stacking energy: -63.717 Base-Backbone interact. energy: -0.097 local terms energy: -69.757720 where: bonds (distance) C4'-P energy: -9.418 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 8.575 (S_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: 364 Temperature: 1.350000 Total energy: -226.179764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.179764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.981491 (E_RNA) where: Base-Base interactions energy: -157.684 where: short stacking energy: -73.767 Base-Backbone interact. energy: -0.062 local terms energy: -77.235998 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -266.475973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.475973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.882312 (E_RNA) where: Base-Base interactions energy: -188.030 where: short stacking energy: -86.965 Base-Backbone interact. energy: -0.076 local terms energy: -87.775741 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -270.636049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.636049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.467245 (E_RNA) where: Base-Base interactions energy: -193.503 where: short stacking energy: -81.490 Base-Backbone interact. energy: -0.156 local terms energy: -85.808900 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 8.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -269.833510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.833510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.362017 (E_RNA) where: Base-Base interactions energy: -203.631 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.104 local terms energy: -75.626141 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -280.896110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.896110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.069262 (E_RNA) where: Base-Base interactions energy: -208.163 where: short stacking energy: -83.731 Base-Backbone interact. energy: -0.001 local terms energy: -81.905640 where: bonds (distance) C4'-P energy: -7.567 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -249.928306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.928306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.116741 (E_RNA) where: Base-Base interactions energy: -177.871 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.043 local terms energy: -83.202531 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 11.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -249.086604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.086604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.548926 (E_RNA) where: Base-Base interactions energy: -176.301 where: short stacking energy: -81.421 Base-Backbone interact. energy: -0.001 local terms energy: -81.247574 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 8.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -240.058765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.058765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.339398 (E_RNA) where: Base-Base interactions energy: -174.666 where: short stacking energy: -81.561 Base-Backbone interact. energy: -0.022 local terms energy: -75.650936 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 10.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -246.321421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.321421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.107452 (E_RNA) where: Base-Base interactions energy: -182.670 where: short stacking energy: -73.656 Base-Backbone interact. energy: -0.004 local terms energy: -73.433551 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -241.586063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.586063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.459564 (E_RNA) where: Base-Base interactions energy: -178.006 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.000 local terms energy: -73.453137 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 9.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -219.998330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.998330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.825703 (E_RNA) where: Base-Base interactions energy: -157.539 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.158 local terms energy: -72.129537 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -9.068 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -283.741336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.741336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.807216 (E_RNA) where: Base-Base interactions energy: -208.063 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.001 local terms energy: -84.743521 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -260.706797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.706797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.457906 (E_RNA) where: Base-Base interactions energy: -184.682 where: short stacking energy: -80.684 Base-Backbone interact. energy: -0.105 local terms energy: -84.670141 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -261.416588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.416588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.361702 (E_RNA) where: Base-Base interactions energy: -191.848 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.002 local terms energy: -79.511996 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -256.803507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.803507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.957251 (E_RNA) where: Base-Base interactions energy: -178.943 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.748 local terms energy: -87.266167 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -257.930392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.930392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.479406 (E_RNA) where: Base-Base interactions energy: -185.699 where: short stacking energy: -81.674 Base-Backbone interact. energy: 0.376 local terms energy: -82.156770 where: bonds (distance) C4'-P energy: -9.662 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -251.783176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.783176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.775816 (E_RNA) where: Base-Base interactions energy: -181.952 where: short stacking energy: -76.121 Base-Backbone interact. energy: 0.221 local terms energy: -79.044306 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 8.993 (S_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: 366 Temperature: 1.200000 Total energy: -244.006820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.006820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.197657 (E_RNA) where: Base-Base interactions energy: -168.708 where: short stacking energy: -73.143 Base-Backbone interact. energy: -0.077 local terms energy: -84.412531 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -232.911448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.911448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.247235 (E_RNA) where: Base-Base interactions energy: -165.767 where: short stacking energy: -67.648 Base-Backbone interact. energy: -0.041 local terms energy: -76.439179 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 9.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -240.598338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.598338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.713145 (E_RNA) where: Base-Base interactions energy: -170.731 where: short stacking energy: -76.933 Base-Backbone interact. energy: -0.006 local terms energy: -79.975933 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 10.115 (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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -231.581013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.581013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.193482 (E_RNA) where: Base-Base interactions energy: -159.650 where: short stacking energy: -69.864 Base-Backbone interact. energy: -0.002 local terms energy: -83.541383 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 11.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -275.321871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.321871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.934326 (E_RNA) where: Base-Base interactions energy: -188.492 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.001 local terms energy: -96.441792 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -271.329104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.329104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.059313 (E_RNA) where: Base-Base interactions energy: -193.918 where: short stacking energy: -83.841 Base-Backbone interact. energy: -0.035 local terms energy: -87.106213 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 9.730 (S_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: 367 Temperature: 1.000000 Total energy: -281.434345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.434345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.793492 (E_RNA) where: Base-Base interactions energy: -205.546 where: short stacking energy: -85.558 Base-Backbone interact. energy: -0.012 local terms energy: -86.235027 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -257.373377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.373377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.830739 (E_RNA) where: Base-Base interactions energy: -181.561 where: short stacking energy: -76.599 Base-Backbone interact. energy: -0.001 local terms energy: -85.268786 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 9.457 (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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -256.211130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.211130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.717473 (E_RNA) where: Base-Base interactions energy: -184.727 where: short stacking energy: -74.861 Base-Backbone interact. energy: -0.068 local terms energy: -80.921910 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -264.074476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.074476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.275497 (E_RNA) where: Base-Base interactions energy: -197.427 where: short stacking energy: -74.312 Base-Backbone interact. energy: 0.329 local terms energy: -75.177857 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -239.283453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.283453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.328131 (E_RNA) where: Base-Base interactions energy: -159.025 where: short stacking energy: -72.842 Base-Backbone interact. energy: -0.108 local terms energy: -89.195483 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 9.045 (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: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -224.179771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.179771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.748233 (E_RNA) where: Base-Base interactions energy: -163.150 where: short stacking energy: -65.679 Base-Backbone interact. energy: 1.726 local terms energy: -73.324629 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 10.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -238.986394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.986394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.829556 (E_RNA) where: Base-Base interactions energy: -168.267 where: short stacking energy: -68.198 Base-Backbone interact. energy: -0.282 local terms energy: -79.280996 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -233.309347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.309347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.346147 (E_RNA) where: Base-Base interactions energy: -163.005 where: short stacking energy: -65.806 Base-Backbone interact. energy: 0.206 local terms energy: -79.546794 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 9.037 (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: 368 Temperature: 0.900000 Total energy: -274.875390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.875390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.148240 (E_RNA) where: Base-Base interactions energy: -190.544 where: short stacking energy: -81.390 Base-Backbone interact. energy: -0.077 local terms energy: -93.527329 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -276.911758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.911758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.157194 (E_RNA) where: Base-Base interactions energy: -200.236 where: short stacking energy: -77.002 Base-Backbone interact. energy: -0.007 local terms energy: -84.914956 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -278.668084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.668084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.479179 (E_RNA) where: Base-Base interactions energy: -203.578 where: short stacking energy: -81.793 Base-Backbone interact. energy: -0.063 local terms energy: -84.838344 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 9.811 (S_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: 368 Temperature: 1.050000 Total energy: -263.494727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.494727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.904919 (E_RNA) where: Base-Base interactions energy: -190.603 where: short stacking energy: -74.552 Base-Backbone interact. energy: -0.014 local terms energy: -83.287932 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -265.038088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.038088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.083135 (E_RNA) where: Base-Base interactions energy: -194.098 where: short stacking energy: -77.969 Base-Backbone interact. energy: -0.005 local terms energy: -81.979417 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 11.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -246.752181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.752181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.728271 (E_RNA) where: Base-Base interactions energy: -170.181 where: short stacking energy: -67.158 Base-Backbone interact. energy: 0.440 local terms energy: -85.987951 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 8.976 (S_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: 368 Temperature: 1.200000 Total energy: -246.058516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.058516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.584550 (E_RNA) where: Base-Base interactions energy: -173.012 where: short stacking energy: -75.705 Base-Backbone interact. energy: -0.005 local terms energy: -82.567915 where: bonds (distance) C4'-P energy: -9.706 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 9.526 (S_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: 368 Temperature: 1.250000 Total energy: -230.022074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.022074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.761030 (E_RNA) where: Base-Base interactions energy: -164.079 where: short stacking energy: -72.491 Base-Backbone interact. energy: -0.004 local terms energy: -74.678007 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -241.933164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.933164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.304935 (E_RNA) where: Base-Base interactions energy: -166.912 where: short stacking energy: -74.310 Base-Backbone interact. energy: -0.651 local terms energy: -83.741555 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 9.372 (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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -211.557608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.557608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.820618 (E_RNA) where: Base-Base interactions energy: -153.684 where: short stacking energy: -58.794 Base-Backbone interact. energy: -0.071 local terms energy: -70.066005 where: bonds (distance) C4'-P energy: -10.404 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 12.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -276.197595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.197595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.667119 (E_RNA) where: Base-Base interactions energy: -200.625 where: short stacking energy: -84.364 Base-Backbone interact. energy: -0.001 local terms energy: -85.041527 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 9.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -284.473443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.473443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.112647 (E_RNA) where: Base-Base interactions energy: -207.165 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.214 local terms energy: -86.734148 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 9.639 (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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -256.913081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.913081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.126420 (E_RNA) where: Base-Base interactions energy: -177.661 where: short stacking energy: -79.618 Base-Backbone interact. energy: -0.140 local terms energy: -88.325428 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 9.213 (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: 369 Temperature: 1.050000 Total energy: -268.955915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.955915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.658509 (E_RNA) where: Base-Base interactions energy: -198.826 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.060 local terms energy: -80.771663 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 10.703 (S_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: 369 Temperature: 1.100000 Total energy: -254.572746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.572746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.562863 (E_RNA) where: Base-Base interactions energy: -184.470 where: short stacking energy: -77.446 Base-Backbone interact. energy: -0.004 local terms energy: -80.088762 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 9.990 (S_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: 369 Temperature: 1.150000 Total energy: -251.321395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.321395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.450427 (E_RNA) where: Base-Base interactions energy: -178.545 where: short stacking energy: -80.819 Base-Backbone interact. energy: -0.016 local terms energy: -82.889184 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 10.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -245.930780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.930780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.116937 (E_RNA) where: Base-Base interactions energy: -163.281 where: short stacking energy: -65.312 Base-Backbone interact. energy: -0.084 local terms energy: -91.752488 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -221.232902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.232902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.504511 (E_RNA) where: Base-Base interactions energy: -154.263 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.030 local terms energy: -77.211613 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 10.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -227.955858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.955858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.999640 (E_RNA) where: Base-Base interactions energy: -157.246 where: short stacking energy: -70.800 Base-Backbone interact. energy: -0.021 local terms energy: -79.733061 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -208.253048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.253048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.174286 (E_RNA) where: Base-Base interactions energy: -148.450 where: short stacking energy: -56.400 Base-Backbone interact. energy: -0.014 local terms energy: -69.710533 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -283.151463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.151463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.704449 (E_RNA) where: Base-Base interactions energy: -207.955 where: short stacking energy: -92.854 Base-Backbone interact. energy: -0.045 local terms energy: -84.704049 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 9.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -268.629970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.629970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.678539 (E_RNA) where: Base-Base interactions energy: -187.436 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.001 local terms energy: -90.241422 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -276.111017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.111017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.701370 (E_RNA) where: Base-Base interactions energy: -201.785 where: short stacking energy: -86.502 Base-Backbone interact. energy: -0.016 local terms energy: -83.899956 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 9.590 (S_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: 370 Temperature: 1.050000 Total energy: -257.933149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.933149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.199007 (E_RNA) where: Base-Base interactions energy: -187.648 where: short stacking energy: -78.082 Base-Backbone interact. energy: 0.913 local terms energy: -79.463710 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -241.043820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.043820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.971784 (E_RNA) where: Base-Base interactions energy: -175.149 where: short stacking energy: -63.555 Base-Backbone interact. energy: -0.019 local terms energy: -75.803661 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 9.928 (S_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: 370 Temperature: 1.150000 Total energy: -248.350237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.350237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.801106 (E_RNA) where: Base-Base interactions energy: -173.600 where: short stacking energy: -83.504 Base-Backbone interact. energy: -0.003 local terms energy: -84.198159 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -247.052670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.052670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.698569 (E_RNA) where: Base-Base interactions energy: -182.924 where: short stacking energy: -79.390 Base-Backbone interact. energy: -0.002 local terms energy: -73.772913 where: bonds (distance) C4'-P energy: -6.322 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -235.106857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.106857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.226431 (E_RNA) where: Base-Base interactions energy: -174.549 where: short stacking energy: -78.698 Base-Backbone interact. energy: -0.076 local terms energy: -69.601459 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 9.120 (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: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -231.951029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.951029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.514428 (E_RNA) where: Base-Base interactions energy: -170.883 where: short stacking energy: -70.638 Base-Backbone interact. energy: -0.010 local terms energy: -69.622059 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -211.199415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.199415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.700205 (E_RNA) where: Base-Base interactions energy: -150.441 where: short stacking energy: -55.967 Base-Backbone interact. energy: -0.303 local terms energy: -71.956480 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 11.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -287.661758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.661758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.843274 (E_RNA) where: Base-Base interactions energy: -212.291 where: short stacking energy: -89.099 Base-Backbone interact. energy: -0.011 local terms energy: -85.541931 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 10.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -276.832260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.832260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.527506 (E_RNA) where: Base-Base interactions energy: -200.928 where: short stacking energy: -84.119 Base-Backbone interact. energy: -0.022 local terms energy: -85.578366 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 9.695 (S_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: 371 Temperature: 1.000000 Total energy: -275.858396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.858396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.193941 (E_RNA) where: Base-Base interactions energy: -202.847 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.046 local terms energy: -82.301157 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -4.141 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 9.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -242.820160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.820160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.173734 (E_RNA) where: Base-Base interactions energy: -169.004 where: short stacking energy: -76.871 Base-Backbone interact. energy: -0.026 local terms energy: -84.144514 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 10.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -259.875727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.875727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.143319 (E_RNA) where: Base-Base interactions energy: -193.028 where: short stacking energy: -81.547 Base-Backbone interact. energy: -0.003 local terms energy: -75.112955 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -8.988 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 8.268 (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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -255.608546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.608546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.254981 (E_RNA) where: Base-Base interactions energy: -181.721 where: short stacking energy: -75.596 Base-Backbone interact. energy: -0.002 local terms energy: -82.532018 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -247.654577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.654577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.446931 (E_RNA) where: Base-Base interactions energy: -174.128 where: short stacking energy: -82.439 Base-Backbone interact. energy: -0.002 local terms energy: -82.317189 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -225.525266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.525266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.130611 (E_RNA) where: Base-Base interactions energy: -158.247 where: short stacking energy: -63.887 Base-Backbone interact. energy: -0.053 local terms energy: -75.830029 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 8.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -217.926211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.926211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.972775 (E_RNA) where: Base-Base interactions energy: -155.490 where: short stacking energy: -68.502 Base-Backbone interact. energy: 0.088 local terms energy: -69.571020 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -186.643038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.643038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.768021 (E_RNA) where: Base-Base interactions energy: -126.400 where: short stacking energy: -54.765 Base-Backbone interact. energy: -0.102 local terms energy: -69.266124 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 9.125 (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: 372 Temperature: 0.900000 Total energy: -275.326196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.326196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.885120 (E_RNA) where: Base-Base interactions energy: -204.136 where: short stacking energy: -84.967 Base-Backbone interact. energy: -0.011 local terms energy: -80.738088 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -279.762680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.762680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.518518 (E_RNA) where: Base-Base interactions energy: -211.121 where: short stacking energy: -87.489 Base-Backbone interact. energy: -0.135 local terms energy: -78.262546 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -257.539040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.539040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.153168 (E_RNA) where: Base-Base interactions energy: -177.785 where: short stacking energy: -71.518 Base-Backbone interact. energy: -0.094 local terms energy: -90.273539 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 10.614 (S_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: 372 Temperature: 1.050000 Total energy: -270.370433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.370433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.536090 (E_RNA) where: Base-Base interactions energy: -196.954 where: short stacking energy: -80.134 Base-Backbone interact. energy: -0.104 local terms energy: -82.477359 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -264.295631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.295631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.122286 (E_RNA) where: Base-Base interactions energy: -191.349 where: short stacking energy: -78.830 Base-Backbone interact. energy: -0.794 local terms energy: -81.979521 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -250.919284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.919284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.069968 (E_RNA) where: Base-Base interactions energy: -176.668 where: short stacking energy: -79.525 Base-Backbone interact. energy: 1.892 local terms energy: -84.293622 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 8.151 (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: 372 Temperature: 1.200000 Total energy: -225.786547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.786547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.151814 (E_RNA) where: Base-Base interactions energy: -163.545 where: short stacking energy: -68.794 Base-Backbone interact. energy: -0.020 local terms energy: -73.586882 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 11.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -231.331742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.331742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.991940 (E_RNA) where: Base-Base interactions energy: -169.837 where: short stacking energy: -71.581 Base-Backbone interact. energy: -0.014 local terms energy: -71.140448 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -8.821 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -209.456937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.456937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.377087 (E_RNA) where: Base-Base interactions energy: -148.889 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.476 local terms energy: -71.012135 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 10.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -235.550780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.550780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.601873 (E_RNA) where: Base-Base interactions energy: -166.515 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.185 local terms energy: -79.902289 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -284.833832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.833832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.351234 (E_RNA) where: Base-Base interactions energy: -204.038 where: short stacking energy: -86.027 Base-Backbone interact. energy: -0.343 local terms energy: -89.970737 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -282.224505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.224505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.750464 (E_RNA) where: Base-Base interactions energy: -201.293 where: short stacking energy: -83.070 Base-Backbone interact. energy: -0.014 local terms energy: -88.443398 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -256.263630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.263630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.831068 (E_RNA) where: Base-Base interactions energy: -181.827 where: short stacking energy: -77.709 Base-Backbone interact. energy: -0.002 local terms energy: -84.002490 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -260.352768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.352768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.795872 (E_RNA) where: Base-Base interactions energy: -196.099 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.098 local terms energy: -73.598965 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -266.503198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.503198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.564495 (E_RNA) where: Base-Base interactions energy: -198.223 where: short stacking energy: -79.323 Base-Backbone interact. energy: -0.044 local terms energy: -78.298125 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 10.061 (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: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -251.482962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.482962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.905011 (E_RNA) where: Base-Base interactions energy: -173.655 where: short stacking energy: -70.017 Base-Backbone interact. energy: -0.019 local terms energy: -87.230828 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 9.422 (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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -229.686761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.686761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.855587 (E_RNA) where: Base-Base interactions energy: -166.044 where: short stacking energy: -80.929 Base-Backbone interact. energy: -0.561 local terms energy: -76.250326 where: bonds (distance) C4'-P energy: -8.558 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 13.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -232.561531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.561531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.953024 (E_RNA) where: Base-Base interactions energy: -173.566 where: short stacking energy: -74.303 Base-Backbone interact. energy: -0.092 local terms energy: -69.295727 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 10.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -223.002950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.002950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.646174 (E_RNA) where: Base-Base interactions energy: -152.351 where: short stacking energy: -67.370 Base-Backbone interact. energy: -0.288 local terms energy: -80.007529 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -221.629737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.629737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.494005 (E_RNA) where: Base-Base interactions energy: -157.007 where: short stacking energy: -71.837 Base-Backbone interact. energy: -0.063 local terms energy: -73.423871 where: bonds (distance) C4'-P energy: -4.950 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -286.967206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.967206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.297985 (E_RNA) where: Base-Base interactions energy: -209.656 where: short stacking energy: -82.597 Base-Backbone interact. energy: -0.215 local terms energy: -85.426919 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -285.178369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.178369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.461225 (E_RNA) where: Base-Base interactions energy: -209.345 where: short stacking energy: -89.872 Base-Backbone interact. energy: -0.004 local terms energy: -85.111899 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -269.860101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.860101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.836146 (E_RNA) where: Base-Base interactions energy: -194.960 where: short stacking energy: -82.241 Base-Backbone interact. energy: -0.188 local terms energy: -84.688270 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 9.976 (S_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: 374 Temperature: 1.050000 Total energy: -258.536898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.536898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.409607 (E_RNA) where: Base-Base interactions energy: -180.563 where: short stacking energy: -77.763 Base-Backbone interact. energy: -0.035 local terms energy: -87.811977 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -255.553844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.553844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.771528 (E_RNA) where: Base-Base interactions energy: -180.750 where: short stacking energy: -80.386 Base-Backbone interact. energy: -0.002 local terms energy: -84.019686 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -272.785611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.785611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.198404 (E_RNA) where: Base-Base interactions energy: -206.248 where: short stacking energy: -82.889 Base-Backbone interact. energy: -0.004 local terms energy: -75.946292 where: bonds (distance) C4'-P energy: -9.267 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -251.171232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.171232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.684174 (E_RNA) where: Base-Base interactions energy: -176.432 where: short stacking energy: -75.193 Base-Backbone interact. energy: -0.001 local terms energy: -84.250725 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -223.723332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.723332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.843883 (E_RNA) where: Base-Base interactions energy: -170.496 where: short stacking energy: -71.516 Base-Backbone interact. energy: -0.009 local terms energy: -64.339730 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -8.301 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 11.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -228.614524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.614524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.039014 (E_RNA) where: Base-Base interactions energy: -162.399 where: short stacking energy: -66.640 Base-Backbone interact. energy: -0.001 local terms energy: -75.638422 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -220.009061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.009061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.097380 (E_RNA) where: Base-Base interactions energy: -153.918 where: short stacking energy: -65.368 Base-Backbone interact. energy: -0.046 local terms energy: -75.133505 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 9.088 (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: 375 Temperature: 0.900000 Total energy: -286.817080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.817080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.068018 (E_RNA) where: Base-Base interactions energy: -208.838 where: short stacking energy: -88.008 Base-Backbone interact. energy: 0.564 local terms energy: -87.793335 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 9.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -282.199611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.199611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.516742 (E_RNA) where: Base-Base interactions energy: -200.297 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.444 local terms energy: -90.775323 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -260.243109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.243109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.631315 (E_RNA) where: Base-Base interactions energy: -185.330 where: short stacking energy: -75.727 Base-Backbone interact. energy: -0.017 local terms energy: -85.284465 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 10.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -259.672802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.672802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.571773 (E_RNA) where: Base-Base interactions energy: -181.645 where: short stacking energy: -77.018 Base-Backbone interact. energy: -0.345 local terms energy: -87.581592 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 9.899 (S_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: 375 Temperature: 1.100000 Total energy: -257.409616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.409616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.615025 (E_RNA) where: Base-Base interactions energy: -178.274 where: short stacking energy: -80.430 Base-Backbone interact. energy: -0.000 local terms energy: -89.340358 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 10.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -250.667583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.667583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.062115 (E_RNA) where: Base-Base interactions energy: -177.037 where: short stacking energy: -84.116 Base-Backbone interact. energy: -0.000 local terms energy: -84.024605 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -264.386022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.386022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.759715 (E_RNA) where: Base-Base interactions energy: -196.106 where: short stacking energy: -77.026 Base-Backbone interact. energy: -0.027 local terms energy: -78.626325 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 10.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -234.069649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.069649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.505628 (E_RNA) where: Base-Base interactions energy: -169.858 where: short stacking energy: -76.582 Base-Backbone interact. energy: -0.118 local terms energy: -72.529466 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -239.830074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.830074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.528702 (E_RNA) where: Base-Base interactions energy: -169.580 where: short stacking energy: -73.925 Base-Backbone interact. energy: -0.166 local terms energy: -79.783262 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 9.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -213.806878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.806878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.802306 (E_RNA) where: Base-Base interactions energy: -155.664 where: short stacking energy: -63.978 Base-Backbone interact. energy: -0.054 local terms energy: -68.084318 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -10.695 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -287.662706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.662706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.281565 (E_RNA) where: Base-Base interactions energy: -210.395 where: short stacking energy: -83.421 Base-Backbone interact. energy: 1.021 local terms energy: -87.907340 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -281.891219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.891219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.818327 (E_RNA) where: Base-Base interactions energy: -203.764 where: short stacking energy: -85.685 Base-Backbone interact. energy: 0.195 local terms energy: -87.248861 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -272.020212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.020212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.526377 (E_RNA) where: Base-Base interactions energy: -205.235 where: short stacking energy: -78.678 Base-Backbone interact. energy: 1.142 local terms energy: -77.433981 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -258.490224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.490224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.194330 (E_RNA) where: Base-Base interactions energy: -187.504 where: short stacking energy: -80.289 Base-Backbone interact. energy: -0.053 local terms energy: -79.637194 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 8.704 (S_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: 376 Temperature: 1.100000 Total energy: -253.510955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.510955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.472789 (E_RNA) where: Base-Base interactions energy: -173.241 where: short stacking energy: -75.208 Base-Backbone interact. energy: -0.001 local terms energy: -90.231361 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 9.962 (S_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: 376 Temperature: 1.150000 Total energy: -245.496050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.496050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.695045 (E_RNA) where: Base-Base interactions energy: -167.909 where: short stacking energy: -74.920 Base-Backbone interact. energy: -0.001 local terms energy: -85.785675 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -262.977883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.977883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.481748 (E_RNA) where: Base-Base interactions energy: -195.245 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.556 local terms energy: -76.680927 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -230.925296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.925296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.348294 (E_RNA) where: Base-Base interactions energy: -154.633 where: short stacking energy: -69.995 Base-Backbone interact. energy: -0.007 local terms energy: -85.708507 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 9.423 (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: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -218.478638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.478638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.299577 (E_RNA) where: Base-Base interactions energy: -149.961 where: short stacking energy: -67.899 Base-Backbone interact. energy: -0.000 local terms energy: -79.338584 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 10.821 (S_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: 376 Temperature: 1.350000 Total energy: -220.819266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.819266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.204622 (E_RNA) where: Base-Base interactions energy: -152.487 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.023 local terms energy: -78.694405 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 10.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -280.730133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.730133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.391715 (E_RNA) where: Base-Base interactions energy: -212.053 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.036 local terms energy: -78.302441 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 9.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -278.818208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.818208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.332131 (E_RNA) where: Base-Base interactions energy: -202.144 where: short stacking energy: -82.513 Base-Backbone interact. energy: -0.212 local terms energy: -85.975512 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -276.814924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.814924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.297600 (E_RNA) where: Base-Base interactions energy: -205.089 where: short stacking energy: -84.125 Base-Backbone interact. energy: -0.011 local terms energy: -81.197386 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -3.754 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 9.483 (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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -252.042585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.042585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.800533 (E_RNA) where: Base-Base interactions energy: -179.136 where: short stacking energy: -76.016 Base-Backbone interact. energy: -0.161 local terms energy: -83.503193 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 10.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -250.361128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.361128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.976826 (E_RNA) where: Base-Base interactions energy: -174.975 where: short stacking energy: -70.206 Base-Backbone interact. energy: -0.049 local terms energy: -85.952317 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -248.420473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.420473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.734170 (E_RNA) where: Base-Base interactions energy: -176.933 where: short stacking energy: -76.632 Base-Backbone interact. energy: -0.238 local terms energy: -80.563482 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -257.003442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.003442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.543688 (E_RNA) where: Base-Base interactions energy: -176.694 where: short stacking energy: -78.483 Base-Backbone interact. energy: 0.333 local terms energy: -90.183055 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -240.238980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.238980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.822100 (E_RNA) where: Base-Base interactions energy: -179.613 where: short stacking energy: -77.710 Base-Backbone interact. energy: -0.095 local terms energy: -70.114172 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 9.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -240.599733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.599733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.081191 (E_RNA) where: Base-Base interactions energy: -169.498 where: short stacking energy: -72.722 Base-Backbone interact. energy: -0.003 local terms energy: -80.580338 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -215.920500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.920500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.428884 (E_RNA) where: Base-Base interactions energy: -153.318 where: short stacking energy: -65.924 Base-Backbone interact. energy: -1.233 local terms energy: -72.878551 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -21.235 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -279.813453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.813453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.680305 (E_RNA) where: Base-Base interactions energy: -205.056 where: short stacking energy: -85.351 Base-Backbone interact. energy: -0.016 local terms energy: -84.608392 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 9.867 (S_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: -281.010294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.010294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.273442 (E_RNA) where: Base-Base interactions energy: -208.906 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.817 local terms energy: -80.550284 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -256.045712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.045712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.058287 (E_RNA) where: Base-Base interactions energy: -182.488 where: short stacking energy: -81.650 Base-Backbone interact. energy: -0.004 local terms energy: -83.566039 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 10.013 (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: 378 Temperature: 1.050000 Total energy: -268.699160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.699160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.066314 (E_RNA) where: Base-Base interactions energy: -193.836 where: short stacking energy: -76.084 Base-Backbone interact. energy: -0.006 local terms energy: -83.224146 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -257.369612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.369612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.555307 (E_RNA) where: Base-Base interactions energy: -194.844 where: short stacking energy: -84.088 Base-Backbone interact. energy: -0.017 local terms energy: -72.694573 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 10.186 (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: 378 Temperature: 1.150000 Total energy: -252.638068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.638068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.427483 (E_RNA) where: Base-Base interactions energy: -181.671 where: short stacking energy: -79.767 Base-Backbone interact. energy: -0.262 local terms energy: -81.494546 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 10.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -222.629995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.629995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.991836 (E_RNA) where: Base-Base interactions energy: -159.379 where: short stacking energy: -68.996 Base-Backbone interact. energy: -0.776 local terms energy: -72.836554 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 10.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -238.095297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.095297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.208277 (E_RNA) where: Base-Base interactions energy: -171.926 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.022 local terms energy: -75.259698 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 9.113 (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: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -213.488403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.488403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.646463 (E_RNA) where: Base-Base interactions energy: -158.488 where: short stacking energy: -56.235 Base-Backbone interact. energy: -0.758 local terms energy: -64.400474 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -9.526 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 10.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -214.178230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.178230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.040976 (E_RNA) where: Base-Base interactions energy: -151.031 where: short stacking energy: -67.253 Base-Backbone interact. energy: 0.315 local terms energy: -71.325717 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -284.156345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.156345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.296614 (E_RNA) where: Base-Base interactions energy: -206.806 where: short stacking energy: -89.001 Base-Backbone interact. energy: -0.645 local terms energy: -85.845378 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -278.641092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.641092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.592373 (E_RNA) where: Base-Base interactions energy: -199.045 where: short stacking energy: -79.994 Base-Backbone interact. energy: -0.006 local terms energy: -88.541708 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 8.951 (S_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: 379 Temperature: 1.000000 Total energy: -263.489447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.489447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.370733 (E_RNA) where: Base-Base interactions energy: -195.169 where: short stacking energy: -83.024 Base-Backbone interact. energy: -0.041 local terms energy: -78.160249 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 9.881 (S_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: 379 Temperature: 1.050000 Total energy: -257.771710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.771710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.985423 (E_RNA) where: Base-Base interactions energy: -177.329 where: short stacking energy: -68.546 Base-Backbone interact. energy: -0.083 local terms energy: -89.573530 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -257.864048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.864048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.714714 (E_RNA) where: Base-Base interactions energy: -186.050 where: short stacking energy: -78.351 Base-Backbone interact. energy: 0.481 local terms energy: -81.145186 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. 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: -252.515759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.515759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.378989 (E_RNA) where: Base-Base interactions energy: -181.766 where: short stacking energy: -80.134 Base-Backbone interact. energy: -0.101 local terms energy: -79.512869 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 8.863 (S_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: 379 Temperature: 1.200000 Total energy: -225.300273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.300273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.819969 (E_RNA) where: Base-Base interactions energy: -159.486 where: short stacking energy: -64.142 Base-Backbone interact. energy: -0.127 local terms energy: -76.207481 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 10.520 (S_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: 379 Temperature: 1.250000 Total energy: -218.704295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.704295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.199093 (E_RNA) where: Base-Base interactions energy: -149.476 where: short stacking energy: -60.560 Base-Backbone interact. energy: -0.667 local terms energy: -79.056235 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -224.960693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.960693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.846023 (E_RNA) where: Base-Base interactions energy: -169.129 where: short stacking energy: -74.376 Base-Backbone interact. energy: -0.004 local terms energy: -65.713347 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 9.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -218.633717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.633717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.730639 (E_RNA) where: Base-Base interactions energy: -156.915 where: short stacking energy: -60.914 Base-Backbone interact. energy: -0.091 local terms energy: -72.724350 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 11.097 (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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -284.116481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.116481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.852022 (E_RNA) where: Base-Base interactions energy: -205.267 where: short stacking energy: -84.211 Base-Backbone interact. energy: -0.005 local terms energy: -87.580273 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 8.736 (S_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: -280.169382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.169382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.564702 (E_RNA) where: Base-Base interactions energy: -204.223 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.001 local terms energy: -85.340616 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 9.395 (S_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: 380 Temperature: 1.000000 Total energy: -258.718828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.718828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.111874 (E_RNA) where: Base-Base interactions energy: -180.691 where: short stacking energy: -75.674 Base-Backbone interact. energy: -0.048 local terms energy: -87.372739 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 9.393 (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: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -259.224000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.224000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.304179 (E_RNA) where: Base-Base interactions energy: -186.267 where: short stacking energy: -80.472 Base-Backbone interact. energy: -0.068 local terms energy: -82.969122 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 10.080 (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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -248.040728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.040728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.982973 (E_RNA) where: Base-Base interactions energy: -183.061 where: short stacking energy: -75.877 Base-Backbone interact. energy: -0.173 local terms energy: -74.748878 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -11.614 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 9.942 (S_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: 380 Temperature: 1.150000 Total energy: -254.287830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.287830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.727625 (E_RNA) where: Base-Base interactions energy: -177.858 where: short stacking energy: -72.256 Base-Backbone interact. energy: -0.001 local terms energy: -85.867847 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -239.032170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.032170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.978046 (E_RNA) where: Base-Base interactions energy: -170.039 where: short stacking energy: -71.308 Base-Backbone interact. energy: -0.084 local terms energy: -79.855201 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 10.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -223.272189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.272189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.332402 (E_RNA) where: Base-Base interactions energy: -164.240 where: short stacking energy: -63.217 Base-Backbone interact. energy: -0.060 local terms energy: -69.032700 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -9.918 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 10.060 (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: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -230.477605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.477605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.154134 (E_RNA) where: Base-Base interactions energy: -164.491 where: short stacking energy: -77.425 Base-Backbone interact. energy: -0.002 local terms energy: -74.661119 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -210.656573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.656573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.410511 (E_RNA) where: Base-Base interactions energy: -152.906 where: short stacking energy: -55.799 Base-Backbone interact. energy: -0.003 local terms energy: -68.500811 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -9.855 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 10.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -283.140532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.140532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.449539 (E_RNA) where: Base-Base interactions energy: -208.057 where: short stacking energy: -84.087 Base-Backbone interact. energy: -0.012 local terms energy: -84.380516 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -266.926309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.926309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.171771 (E_RNA) where: Base-Base interactions energy: -193.649 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.000 local terms energy: -82.522408 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -267.818287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.818287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.411841 (E_RNA) where: Base-Base interactions energy: -189.257 where: short stacking energy: -83.719 Base-Backbone interact. energy: -0.124 local terms energy: -89.030533 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 10.594 (S_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: 381 Temperature: 1.050000 Total energy: -263.475307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.475307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.238125 (E_RNA) where: Base-Base interactions energy: -193.281 where: short stacking energy: -87.015 Base-Backbone interact. energy: -0.328 local terms energy: -79.629187 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -259.552466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.552466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.018601 (E_RNA) where: Base-Base interactions energy: -180.168 where: short stacking energy: -76.353 Base-Backbone interact. energy: -0.006 local terms energy: -88.844972 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -256.932690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.932690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.796836 (E_RNA) where: Base-Base interactions energy: -192.683 where: short stacking energy: -77.269 Base-Backbone interact. energy: -0.016 local terms energy: -73.097930 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 8.864 (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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -237.215125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.215125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.540361 (E_RNA) where: Base-Base interactions energy: -159.040 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.053 local terms energy: -87.447217 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 9.325 (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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -223.357513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.357513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.649736 (E_RNA) where: Base-Base interactions energy: -159.634 where: short stacking energy: -64.220 Base-Backbone interact. energy: -0.002 local terms energy: -74.013097 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 10.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -237.226989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.226989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.351029 (E_RNA) where: Base-Base interactions energy: -175.721 where: short stacking energy: -78.236 Base-Backbone interact. energy: -0.059 local terms energy: -70.570767 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -214.086061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.086061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.529233 (E_RNA) where: Base-Base interactions energy: -146.326 where: short stacking energy: -59.277 Base-Backbone interact. energy: -0.425 local terms energy: -77.778488 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 10.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -293.502687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.502687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.699573 (E_RNA) where: Base-Base interactions energy: -210.679 where: short stacking energy: -83.703 Base-Backbone interact. energy: -0.031 local terms energy: -91.989299 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 9.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -281.484952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.484952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.672887 (E_RNA) where: Base-Base interactions energy: -203.855 where: short stacking energy: -85.360 Base-Backbone interact. energy: -0.369 local terms energy: -86.448406 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 9.188 (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: 382 Temperature: 1.000000 Total energy: -266.317454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.317454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.062223 (E_RNA) where: Base-Base interactions energy: -186.979 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.000 local terms energy: -88.083268 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 8.745 (S_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: 382 Temperature: 1.050000 Total energy: -261.770195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.770195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.354236 (E_RNA) where: Base-Base interactions energy: -185.824 where: short stacking energy: -78.353 Base-Backbone interact. energy: -0.000 local terms energy: -84.530239 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -258.749916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.749916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.233527 (E_RNA) where: Base-Base interactions energy: -185.747 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.182 local terms energy: -84.305199 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 11.484 (S_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: 382 Temperature: 1.150000 Total energy: -262.611077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.611077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.257884 (E_RNA) where: Base-Base interactions energy: -183.035 where: short stacking energy: -76.930 Base-Backbone interact. energy: -0.111 local terms energy: -89.112048 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 9.647 (S_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: 382 Temperature: 1.200000 Total energy: -230.456791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.456791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.574789 (E_RNA) where: Base-Base interactions energy: -168.796 where: short stacking energy: -67.666 Base-Backbone interact. energy: 0.139 local terms energy: -70.918004 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -241.822665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.822665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.655610 (E_RNA) where: Base-Base interactions energy: -175.481 where: short stacking energy: -67.304 Base-Backbone interact. energy: -0.005 local terms energy: -76.169734 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -233.167431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.167431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.000457 (E_RNA) where: Base-Base interactions energy: -161.936 where: short stacking energy: -63.735 Base-Backbone interact. energy: -0.651 local terms energy: -81.413161 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -231.315382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.315382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.573465 (E_RNA) where: Base-Base interactions energy: -165.034 where: short stacking energy: -67.771 Base-Backbone interact. energy: -0.007 local terms energy: -74.531626 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -284.396103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.396103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.703731 (E_RNA) where: Base-Base interactions energy: -208.532 where: short stacking energy: -87.375 Base-Backbone interact. energy: -0.008 local terms energy: -85.163910 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 9.308 (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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -263.006249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.006249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.087094 (E_RNA) where: Base-Base interactions energy: -185.950 where: short stacking energy: -85.604 Base-Backbone interact. energy: -0.001 local terms energy: -86.136909 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 9.081 (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: 383 Temperature: 1.000000 Total energy: -276.818903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.818903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.370625 (E_RNA) where: Base-Base interactions energy: -201.793 where: short stacking energy: -89.068 Base-Backbone interact. energy: 0.247 local terms energy: -84.824504 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 9.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -271.602642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.602642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.875526 (E_RNA) where: Base-Base interactions energy: -202.657 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.240 local terms energy: -78.978021 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 10.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -256.835490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.835490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.308560 (E_RNA) where: Base-Base interactions energy: -193.051 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.003 local terms energy: -73.254481 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 9.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -248.929907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.929907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.077561 (E_RNA) where: Base-Base interactions energy: -176.046 where: short stacking energy: -76.281 Base-Backbone interact. energy: -0.006 local terms energy: -84.025673 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 11.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -246.288113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.288113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.238761 (E_RNA) where: Base-Base interactions energy: -176.757 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.046 local terms energy: -78.435808 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -234.458425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.458425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.851187 (E_RNA) where: Base-Base interactions energy: -169.877 where: short stacking energy: -79.383 Base-Backbone interact. energy: -0.166 local terms energy: -72.807893 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -7.835 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -235.164746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.164746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.692094 (E_RNA) where: Base-Base interactions energy: -166.306 where: short stacking energy: -68.550 Base-Backbone interact. energy: -0.003 local terms energy: -79.382964 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 10.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -204.567534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.567534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.987363 (E_RNA) where: Base-Base interactions energy: -146.289 where: short stacking energy: -69.337 Base-Backbone interact. energy: -0.009 local terms energy: -71.689702 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 13.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -281.992852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.992852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.727943 (E_RNA) where: Base-Base interactions energy: -208.785 where: short stacking energy: -85.094 Base-Backbone interact. energy: -0.003 local terms energy: -82.939851 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 9.735 (S_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: -269.937748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.937748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.480113 (E_RNA) where: Base-Base interactions energy: -194.695 where: short stacking energy: -84.433 Base-Backbone interact. energy: -0.025 local terms energy: -84.760378 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 9.542 (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: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -271.655614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.655614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.299763 (E_RNA) where: Base-Base interactions energy: -201.501 where: short stacking energy: -86.383 Base-Backbone interact. energy: -0.006 local terms energy: -78.792201 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -260.940747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.940747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.381719 (E_RNA) where: Base-Base interactions energy: -183.812 where: short stacking energy: -77.304 Base-Backbone interact. energy: -0.124 local terms energy: -86.445924 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 9.441 (S_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: 384 Temperature: 1.100000 Total energy: -254.149315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.149315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.592922 (E_RNA) where: Base-Base interactions energy: -179.924 where: short stacking energy: -65.624 Base-Backbone interact. energy: -0.425 local terms energy: -83.243006 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 9.444 (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: 384 Temperature: 1.150000 Total energy: -253.053150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.053150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.924158 (E_RNA) where: Base-Base interactions energy: -188.891 where: short stacking energy: -76.780 Base-Backbone interact. energy: -0.306 local terms energy: -72.727434 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 8.871 (S_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: 384 Temperature: 1.200000 Total energy: -237.858019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.858019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.507540 (E_RNA) where: Base-Base interactions energy: -170.724 where: short stacking energy: -71.875 Base-Backbone interact. energy: -0.033 local terms energy: -75.750699 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -10.292 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -241.678561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.678561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.245261 (E_RNA) where: Base-Base interactions energy: -180.518 where: short stacking energy: -74.608 Base-Backbone interact. energy: -0.213 local terms energy: -69.514619 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -7.974 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 8.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -225.248355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.248355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.392295 (E_RNA) where: Base-Base interactions energy: -155.863 where: short stacking energy: -70.418 Base-Backbone interact. energy: -0.051 local terms energy: -80.478648 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 11.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -217.678317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.678317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.358439 (E_RNA) where: Base-Base interactions energy: -153.465 where: short stacking energy: -72.357 Base-Backbone interact. energy: -0.005 local terms energy: -72.888196 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 8.680 (S_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: 385 Temperature: 0.900000 Total energy: -283.080610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.080610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.574320 (E_RNA) where: Base-Base interactions energy: -208.143 where: short stacking energy: -88.096 Base-Backbone interact. energy: -0.307 local terms energy: -84.124232 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -259.088908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.088908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.509034 (E_RNA) where: Base-Base interactions energy: -183.717 where: short stacking energy: -77.796 Base-Backbone interact. energy: 0.407 local terms energy: -85.198842 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 9.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -260.487956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.487956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.965329 (E_RNA) where: Base-Base interactions energy: -176.371 where: short stacking energy: -71.958 Base-Backbone interact. energy: -0.075 local terms energy: -93.519234 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -267.602314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.602314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.971066 (E_RNA) where: Base-Base interactions energy: -192.927 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.012 local terms energy: -84.031450 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 9.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -262.023322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.023322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.617761 (E_RNA) where: Base-Base interactions energy: -195.588 where: short stacking energy: -75.049 Base-Backbone interact. energy: 0.192 local terms energy: -75.222152 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -248.273276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.273276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.732214 (E_RNA) where: Base-Base interactions energy: -180.314 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.000 local terms energy: -76.418308 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -232.235960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.235960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.846946 (E_RNA) where: Base-Base interactions energy: -168.996 where: short stacking energy: -67.520 Base-Backbone interact. energy: -0.713 local terms energy: -74.138250 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 11.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -240.723174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.723174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.087044 (E_RNA) where: Base-Base interactions energy: -172.505 where: short stacking energy: -68.638 Base-Backbone interact. energy: -0.006 local terms energy: -79.575964 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 11.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -230.603803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.603803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.257298 (E_RNA) where: Base-Base interactions energy: -158.384 where: short stacking energy: -64.725 Base-Backbone interact. energy: -0.267 local terms energy: -82.606022 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -215.835962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.835962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.118034 (E_RNA) where: Base-Base interactions energy: -147.204 where: short stacking energy: -59.914 Base-Backbone interact. energy: -0.048 local terms energy: -79.866181 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 11.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -277.563079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.563079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.532756 (E_RNA) where: Base-Base interactions energy: -203.673 where: short stacking energy: -84.419 Base-Backbone interact. energy: -0.017 local terms energy: -83.842819 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -265.441642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.441642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.627393 (E_RNA) where: Base-Base interactions energy: -183.860 where: short stacking energy: -77.701 Base-Backbone interact. energy: -0.000 local terms energy: -90.767461 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -266.073454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.073454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.413851 (E_RNA) where: Base-Base interactions energy: -199.286 where: short stacking energy: -81.227 Base-Backbone interact. energy: -0.011 local terms energy: -76.117546 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -260.162643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.162643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.411670 (E_RNA) where: Base-Base interactions energy: -179.398 where: short stacking energy: -76.332 Base-Backbone interact. energy: 1.334 local terms energy: -90.347810 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -255.470228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.470228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.662670 (E_RNA) where: Base-Base interactions energy: -184.839 where: short stacking energy: -76.103 Base-Backbone interact. energy: -0.000 local terms energy: -79.823015 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -249.517678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.517678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.344770 (E_RNA) where: Base-Base interactions energy: -176.072 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.082 local terms energy: -82.190800 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -251.894579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.894579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.784205 (E_RNA) where: Base-Base interactions energy: -182.092 where: short stacking energy: -76.383 Base-Backbone interact. energy: -0.003 local terms energy: -79.689143 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -239.268434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.268434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.396418 (E_RNA) where: Base-Base interactions energy: -168.681 where: short stacking energy: -72.152 Base-Backbone interact. energy: -0.054 local terms energy: -79.661223 where: bonds (distance) C4'-P energy: -9.861 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -223.799389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.799389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.294039 (E_RNA) where: Base-Base interactions energy: -167.768 where: short stacking energy: -54.575 Base-Backbone interact. energy: -0.236 local terms energy: -65.290239 where: bonds (distance) C4'-P energy: -8.745 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -209.321431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.321431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.746108 (E_RNA) where: Base-Base interactions energy: -152.829 where: short stacking energy: -63.826 Base-Backbone interact. energy: -0.725 local terms energy: -65.191835 where: bonds (distance) C4'-P energy: -8.655 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 9.425 (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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -274.561311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.561311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.595612 (E_RNA) where: Base-Base interactions energy: -200.703 where: short stacking energy: -84.792 Base-Backbone interact. energy: -0.023 local terms energy: -83.869230 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 10.034 (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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -273.910599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.910599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.331168 (E_RNA) where: Base-Base interactions energy: -202.487 where: short stacking energy: -85.849 Base-Backbone interact. energy: -0.004 local terms energy: -80.840337 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -258.058071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.058071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.628993 (E_RNA) where: Base-Base interactions energy: -181.202 where: short stacking energy: -82.879 Base-Backbone interact. energy: -0.630 local terms energy: -85.796181 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 9.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -258.799741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.799741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.945216 (E_RNA) where: Base-Base interactions energy: -199.881 where: short stacking energy: -76.646 Base-Backbone interact. energy: -0.091 local terms energy: -68.972763 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -9.157 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -257.142140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.142140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.253634 (E_RNA) where: Base-Base interactions energy: -181.659 where: short stacking energy: -74.180 Base-Backbone interact. energy: 0.136 local terms energy: -84.730532 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -257.112399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.112399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.746833 (E_RNA) where: Base-Base interactions energy: -181.603 where: short stacking energy: -77.237 Base-Backbone interact. energy: -0.001 local terms energy: -85.142893 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 9.634 (S_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: 387 Temperature: 1.200000 Total energy: -247.917787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.917787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.908614 (E_RNA) where: Base-Base interactions energy: -170.893 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.097 local terms energy: -84.918828 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -245.475875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.475875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.788631 (E_RNA) where: Base-Base interactions energy: -167.053 where: short stacking energy: -69.861 Base-Backbone interact. energy: -0.104 local terms energy: -87.631589 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -238.878414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.878414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.342881 (E_RNA) where: Base-Base interactions energy: -170.210 where: short stacking energy: -72.616 Base-Backbone interact. energy: -0.093 local terms energy: -78.039585 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -210.442001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.442001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.379157 (E_RNA) where: Base-Base interactions energy: -149.975 where: short stacking energy: -55.157 Base-Backbone interact. energy: -0.049 local terms energy: -71.355612 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -8.944 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 10.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -279.928501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.928501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.962854 (E_RNA) where: Base-Base interactions energy: -205.150 where: short stacking energy: -87.901 Base-Backbone interact. energy: -0.247 local terms energy: -83.566381 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 9.034 (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: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -263.264420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.264420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.579696 (E_RNA) where: Base-Base interactions energy: -180.961 where: short stacking energy: -76.296 Base-Backbone interact. energy: -0.048 local terms energy: -91.570424 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 9.315 (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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -257.131415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.131415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.197830 (E_RNA) where: Base-Base interactions energy: -184.913 where: short stacking energy: -77.303 Base-Backbone interact. energy: -0.062 local terms energy: -82.222860 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 10.066 (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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -268.613186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.613186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.226160 (E_RNA) where: Base-Base interactions energy: -193.021 where: short stacking energy: -79.099 Base-Backbone interact. energy: -0.101 local terms energy: -85.103563 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 9.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -263.429568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.429568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.312823 (E_RNA) where: Base-Base interactions energy: -183.925 where: short stacking energy: -80.979 Base-Backbone interact. energy: -0.000 local terms energy: -88.388194 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -245.674307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.674307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.903237 (E_RNA) where: Base-Base interactions energy: -181.293 where: short stacking energy: -79.805 Base-Backbone interact. energy: -0.001 local terms energy: -73.609395 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 9.229 (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: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -247.444257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.444257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.835474 (E_RNA) where: Base-Base interactions energy: -184.591 where: short stacking energy: -77.350 Base-Backbone interact. energy: -0.138 local terms energy: -73.106464 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -7.529 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 10.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -241.939246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.939246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.417635 (E_RNA) where: Base-Base interactions energy: -171.372 where: short stacking energy: -78.533 Base-Backbone interact. energy: -0.000 local terms energy: -80.044903 where: bonds (distance) C4'-P energy: -8.567 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -231.659024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.659024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.818172 (E_RNA) where: Base-Base interactions energy: -161.227 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.009 local terms energy: -80.582389 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -233.045753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.045753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.652459 (E_RNA) where: Base-Base interactions energy: -159.945 where: short stacking energy: -78.064 Base-Backbone interact. energy: -0.576 local terms energy: -82.131263 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -279.924473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.924473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.578479 (E_RNA) where: Base-Base interactions energy: -197.277 where: short stacking energy: -83.504 Base-Backbone interact. energy: -0.002 local terms energy: -91.299354 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -281.219589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.219589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.276405 (E_RNA) where: Base-Base interactions energy: -202.416 where: short stacking energy: -84.355 Base-Backbone interact. energy: -0.007 local terms energy: -87.853039 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -264.098229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.098229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.624860 (E_RNA) where: Base-Base interactions energy: -193.116 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.002 local terms energy: -80.507516 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 9.527 (S_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: 389 Temperature: 1.050000 Total energy: -266.418481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.418481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.148650 (E_RNA) where: Base-Base interactions energy: -184.615 where: short stacking energy: -77.245 Base-Backbone interact. energy: 0.405 local terms energy: -90.938566 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -262.915223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.915223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.701677 (E_RNA) where: Base-Base interactions energy: -186.869 where: short stacking energy: -74.605 Base-Backbone interact. energy: -0.072 local terms energy: -84.760759 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 8.786 (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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -246.420391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.420391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.461824 (E_RNA) where: Base-Base interactions energy: -173.826 where: short stacking energy: -75.887 Base-Backbone interact. energy: -0.008 local terms energy: -82.627349 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 10.041 (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: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -251.112593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.112593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.097528 (E_RNA) where: Base-Base interactions energy: -181.396 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.110 local terms energy: -79.591882 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -233.550300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.550300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.216819 (E_RNA) where: Base-Base interactions energy: -167.946 where: short stacking energy: -63.398 Base-Backbone interact. energy: -0.842 local terms energy: -74.429475 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. 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: -230.043313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.043313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.052358 (E_RNA) where: Base-Base interactions energy: -166.685 where: short stacking energy: -68.626 Base-Backbone interact. energy: -0.000 local terms energy: -73.366696 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 10.009 (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: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -214.195034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.195034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.494689 (E_RNA) where: Base-Base interactions energy: -151.761 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.220 local terms energy: -74.513604 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 12.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -273.082905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.082905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.531819 (E_RNA) where: Base-Base interactions energy: -192.994 where: short stacking energy: -87.428 Base-Backbone interact. energy: -0.002 local terms energy: -89.535969 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -277.122007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.122007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.678691 (E_RNA) where: Base-Base interactions energy: -194.485 where: short stacking energy: -82.400 Base-Backbone interact. energy: -0.019 local terms energy: -92.174739 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -263.593916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.593916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.888143 (E_RNA) where: Base-Base interactions energy: -185.240 where: short stacking energy: -86.082 Base-Backbone interact. energy: -0.001 local terms energy: -88.647072 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -268.831838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.831838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.644941 (E_RNA) where: Base-Base interactions energy: -190.877 where: short stacking energy: -78.788 Base-Backbone interact. energy: -0.007 local terms energy: -86.760980 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 8.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -246.689933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.689933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.496542 (E_RNA) where: Base-Base interactions energy: -174.469 where: short stacking energy: -72.064 Base-Backbone interact. energy: -0.095 local terms energy: -81.932023 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 9.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -252.382495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.382495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.909729 (E_RNA) where: Base-Base interactions energy: -173.512 where: short stacking energy: -73.668 Base-Backbone interact. energy: 0.592 local terms energy: -88.989971 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 9.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -245.901128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.901128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.763276 (E_RNA) where: Base-Base interactions energy: -180.392 where: short stacking energy: -78.974 Base-Backbone interact. energy: -0.001 local terms energy: -75.370409 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 9.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -238.956029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.956029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.193788 (E_RNA) where: Base-Base interactions energy: -169.545 where: short stacking energy: -72.940 Base-Backbone interact. energy: -0.008 local terms energy: -81.640522 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 12.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -221.998411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.998411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.377491 (E_RNA) where: Base-Base interactions energy: -165.117 where: short stacking energy: -69.441 Base-Backbone interact. energy: -0.221 local terms energy: -67.040033 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -3.622 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 10.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -201.738930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.738930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.018755 (E_RNA) where: Base-Base interactions energy: -137.368 where: short stacking energy: -50.826 Base-Backbone interact. energy: -0.002 local terms energy: -74.648313 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 10.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -269.981405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.981405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.781434 (E_RNA) where: Base-Base interactions energy: -186.986 where: short stacking energy: -84.019 Base-Backbone interact. energy: -0.009 local terms energy: -91.785862 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -273.609423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.609423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.870688 (E_RNA) where: Base-Base interactions energy: -201.454 where: short stacking energy: -83.612 Base-Backbone interact. energy: -0.006 local terms energy: -81.410880 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 9.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -257.838746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.838746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.985383 (E_RNA) where: Base-Base interactions energy: -188.380 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.280 local terms energy: -78.325252 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -265.339659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.339659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.655857 (E_RNA) where: Base-Base interactions energy: -197.629 where: short stacking energy: -79.984 Base-Backbone interact. energy: -0.002 local terms energy: -77.024221 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 9.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -270.900983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.900983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.399200 (E_RNA) where: Base-Base interactions energy: -189.611 where: short stacking energy: -76.226 Base-Backbone interact. energy: -0.002 local terms energy: -90.786562 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -259.669333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.669333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.322125 (E_RNA) where: Base-Base interactions energy: -177.922 where: short stacking energy: -73.178 Base-Backbone interact. energy: -0.174 local terms energy: -90.226163 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 8.653 (S_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: 391 Temperature: 1.200000 Total energy: -243.171115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.171115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.112544 (E_RNA) where: Base-Base interactions energy: -176.376 where: short stacking energy: -77.566 Base-Backbone interact. energy: -0.003 local terms energy: -76.733547 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 9.941 (S_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: 391 Temperature: 1.250000 Total energy: -239.617547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.617547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.712549 (E_RNA) where: Base-Base interactions energy: -168.898 where: short stacking energy: -72.486 Base-Backbone interact. energy: -0.098 local terms energy: -79.716131 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 9.095 (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: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -215.302354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.302354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.447623 (E_RNA) where: Base-Base interactions energy: -171.246 where: short stacking energy: -62.419 Base-Backbone interact. energy: 1.753 local terms energy: -57.954834 where: bonds (distance) C4'-P energy: -8.598 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 12.145 (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: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -204.055670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.055670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.731637 (E_RNA) where: Base-Base interactions energy: -156.759 where: short stacking energy: -65.466 Base-Backbone interact. energy: 0.187 local terms energy: -57.159547 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -8.381 flat angles C4'-P-C4' energy: -9.611 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -286.304044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.304044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.414147 (E_RNA) where: Base-Base interactions energy: -205.977 where: short stacking energy: -88.450 Base-Backbone interact. energy: -0.698 local terms energy: -89.738879 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -264.199072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.199072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.106560 (E_RNA) where: Base-Base interactions energy: -184.240 where: short stacking energy: -86.655 Base-Backbone interact. energy: -0.005 local terms energy: -89.861605 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 9.907 (S_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: 392 Temperature: 1.000000 Total energy: -271.448488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.448488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.410141 (E_RNA) where: Base-Base interactions energy: -186.729 where: short stacking energy: -83.264 Base-Backbone interact. energy: -0.002 local terms energy: -94.679513 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 9.962 (S_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: 392 Temperature: 1.050000 Total energy: -259.177579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.177579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.505472 (E_RNA) where: Base-Base interactions energy: -187.016 where: short stacking energy: -80.625 Base-Backbone interact. energy: 0.180 local terms energy: -82.669075 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 10.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -255.133640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.133640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.830214 (E_RNA) where: Base-Base interactions energy: -179.820 where: short stacking energy: -84.687 Base-Backbone interact. energy: -0.008 local terms energy: -85.002605 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 9.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -245.212208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.212208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.492777 (E_RNA) where: Base-Base interactions energy: -167.403 where: short stacking energy: -66.304 Base-Backbone interact. energy: -0.063 local terms energy: -87.026232 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 9.281 (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: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -253.186698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.186698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.991032 (E_RNA) where: Base-Base interactions energy: -186.568 where: short stacking energy: -69.428 Base-Backbone interact. energy: -0.131 local terms energy: -75.292031 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 8.804 (S_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: 392 Temperature: 1.250000 Total energy: -246.493439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.493439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.245217 (E_RNA) where: Base-Base interactions energy: -175.176 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.002 local terms energy: -81.067233 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 9.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -233.611895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.611895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.613246 (E_RNA) where: Base-Base interactions energy: -170.003 where: short stacking energy: -71.606 Base-Backbone interact. energy: -0.003 local terms energy: -73.607575 where: bonds (distance) C4'-P energy: -8.013 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 10.001 (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: 392 Temperature: 1.350000 Total energy: -214.370793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.370793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.046216 (E_RNA) where: Base-Base interactions energy: -158.300 where: short stacking energy: -67.877 Base-Backbone interact. energy: -0.025 local terms energy: -67.721264 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 11.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -283.857436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.857436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.184668 (E_RNA) where: Base-Base interactions energy: -210.391 where: short stacking energy: -89.237 Base-Backbone interact. energy: -0.086 local terms energy: -82.708063 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -263.054044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.054044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.895207 (E_RNA) where: Base-Base interactions energy: -191.018 where: short stacking energy: -84.360 Base-Backbone interact. energy: -0.002 local terms energy: -80.875098 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 8.841 (S_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: 393 Temperature: 1.000000 Total energy: -274.617457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.617457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.467228 (E_RNA) where: Base-Base interactions energy: -201.299 where: short stacking energy: -81.399 Base-Backbone interact. energy: -0.002 local terms energy: -82.165990 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 8.850 (S_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: 393 Temperature: 1.050000 Total energy: -265.740622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.740622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.997443 (E_RNA) where: Base-Base interactions energy: -188.893 where: short stacking energy: -82.496 Base-Backbone interact. energy: -0.001 local terms energy: -86.104010 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 9.257 (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: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -255.083291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.083291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.469863 (E_RNA) where: Base-Base interactions energy: -187.561 where: short stacking energy: -79.607 Base-Backbone interact. energy: -0.001 local terms energy: -77.907879 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 10.387 (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: 393 Temperature: 1.150000 Total energy: -240.722489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.722489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.351001 (E_RNA) where: Base-Base interactions energy: -178.449 where: short stacking energy: -74.702 Base-Backbone interact. energy: -0.074 local terms energy: -71.827633 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -246.789119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.789119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.619360 (E_RNA) where: Base-Base interactions energy: -162.915 where: short stacking energy: -73.042 Base-Backbone interact. energy: -0.001 local terms energy: -93.703201 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -250.197318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.197318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.556198 (E_RNA) where: Base-Base interactions energy: -176.425 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.001 local terms energy: -84.130891 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -221.552063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.552063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.650648 (E_RNA) where: Base-Base interactions energy: -158.525 where: short stacking energy: -69.993 Base-Backbone interact. energy: -0.011 local terms energy: -73.114964 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 10.099 (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: 393 Temperature: 1.350000 Total energy: -229.690201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.690201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.325879 (E_RNA) where: Base-Base interactions energy: -175.912 where: short stacking energy: -77.520 Base-Backbone interact. energy: -0.129 local terms energy: -64.285013 where: bonds (distance) C4'-P energy: -8.809 bonds (distance) P-C4' energy: -6.293 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 10.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -280.462238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.462238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.676191 (E_RNA) where: Base-Base interactions energy: -199.311 where: short stacking energy: -82.836 Base-Backbone interact. energy: -0.003 local terms energy: -90.362814 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -284.665171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.665171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.966405 (E_RNA) where: Base-Base interactions energy: -207.625 where: short stacking energy: -83.597 Base-Backbone interact. energy: -0.039 local terms energy: -86.301710 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -258.568033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.568033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.287343 (E_RNA) where: Base-Base interactions energy: -186.389 where: short stacking energy: -75.474 Base-Backbone interact. energy: -0.205 local terms energy: -81.693327 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 9.719 (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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -266.660378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.660378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.950670 (E_RNA) where: Base-Base interactions energy: -194.437 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.000 local terms energy: -81.513616 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -267.315363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.315363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.554482 (E_RNA) where: Base-Base interactions energy: -196.079 where: short stacking energy: -81.491 Base-Backbone interact. energy: -0.523 local terms energy: -80.952518 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -253.714237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.714237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.115267 (E_RNA) where: Base-Base interactions energy: -178.389 where: short stacking energy: -77.579 Base-Backbone interact. energy: -0.017 local terms energy: -83.709395 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -244.464313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.464313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.326349 (E_RNA) where: Base-Base interactions energy: -174.662 where: short stacking energy: -75.543 Base-Backbone interact. energy: -0.029 local terms energy: -79.635986 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 9.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -237.280044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.280044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.856554 (E_RNA) where: Base-Base interactions energy: -175.841 where: short stacking energy: -75.874 Base-Backbone interact. energy: -0.005 local terms energy: -72.010584 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 10.577 (S_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: -228.995435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.995435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.696785 (E_RNA) where: Base-Base interactions energy: -161.085 where: short stacking energy: -64.530 Base-Backbone interact. energy: -0.062 local terms energy: -78.549798 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 10.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -212.096015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.096015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.685793 (E_RNA) where: Base-Base interactions energy: -153.535 where: short stacking energy: -61.277 Base-Backbone interact. energy: -0.076 local terms energy: -70.074495 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -273.011371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.011371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.586548 (E_RNA) where: Base-Base interactions energy: -191.372 where: short stacking energy: -84.440 Base-Backbone interact. energy: 1.746 local terms energy: -91.960814 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 8.575 (S_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: 395 Temperature: 0.950000 Total energy: -282.488699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.488699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.144355 (E_RNA) where: Base-Base interactions energy: -205.142 where: short stacking energy: -84.644 Base-Backbone interact. energy: -0.030 local terms energy: -86.972029 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -264.116365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.116365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.075911 (E_RNA) where: Base-Base interactions energy: -184.983 where: short stacking energy: -80.765 Base-Backbone interact. energy: -0.001 local terms energy: -88.092385 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 8.960 (S_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: 395 Temperature: 1.050000 Total energy: -275.669937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.669937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.846797 (E_RNA) where: Base-Base interactions energy: -197.077 where: short stacking energy: -80.503 Base-Backbone interact. energy: 0.157 local terms energy: -86.927034 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -256.260278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.260278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.121417 (E_RNA) where: Base-Base interactions energy: -182.855 where: short stacking energy: -72.412 Base-Backbone interact. energy: -0.011 local terms energy: -83.255090 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 9.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -251.747269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.747269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.417646 (E_RNA) where: Base-Base interactions energy: -192.579 where: short stacking energy: -81.625 Base-Backbone interact. energy: -0.284 local terms energy: -67.554836 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 8.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -239.664859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.664859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.534428 (E_RNA) where: Base-Base interactions energy: -172.140 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.093 local terms energy: -78.301224 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 10.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -240.734965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.734965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.928793 (E_RNA) where: Base-Base interactions energy: -164.414 where: short stacking energy: -72.174 Base-Backbone interact. energy: -0.155 local terms energy: -86.360354 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 10.194 (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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -231.943061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.943061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.028326 (E_RNA) where: Base-Base interactions energy: -173.020 where: short stacking energy: -66.810 Base-Backbone interact. energy: -0.365 local terms energy: -67.643585 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 9.085 (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: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -223.243573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.243573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.085845 (E_RNA) where: Base-Base interactions energy: -155.917 where: short stacking energy: -68.512 Base-Backbone interact. energy: -0.001 local terms energy: -79.167366 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 11.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -290.502341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.502341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.095376 (E_RNA) where: Base-Base interactions energy: -206.599 where: short stacking energy: -83.964 Base-Backbone interact. energy: -0.324 local terms energy: -93.172666 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 9.593 (S_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: 396 Temperature: 0.950000 Total energy: -268.451067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.451067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.941503 (E_RNA) where: Base-Base interactions energy: -196.846 where: short stacking energy: -82.265 Base-Backbone interact. energy: -0.006 local terms energy: -80.089286 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -4.017 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 8.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -263.615693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.615693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.010296 (E_RNA) where: Base-Base interactions energy: -184.068 where: short stacking energy: -84.329 Base-Backbone interact. energy: -0.002 local terms energy: -89.940623 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -258.836830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.836830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.780624 (E_RNA) where: Base-Base interactions energy: -185.073 where: short stacking energy: -78.977 Base-Backbone interact. energy: -0.001 local terms energy: -82.706423 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 8.944 (S_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: 396 Temperature: 1.100000 Total energy: -252.447515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.447515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.481507 (E_RNA) where: Base-Base interactions energy: -181.205 where: short stacking energy: -73.810 Base-Backbone interact. energy: -0.001 local terms energy: -81.275712 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 10.034 (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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -255.481325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.481325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.368888 (E_RNA) where: Base-Base interactions energy: -180.627 where: short stacking energy: -77.751 Base-Backbone interact. energy: -0.487 local terms energy: -84.254178 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -244.542334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.542334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.797211 (E_RNA) where: Base-Base interactions energy: -171.014 where: short stacking energy: -78.110 Base-Backbone interact. energy: 0.899 local terms energy: -84.681667 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 10.255 (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: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -230.491032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.491032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.220934 (E_RNA) where: Base-Base interactions energy: -164.695 where: short stacking energy: -71.827 Base-Backbone interact. energy: -0.010 local terms energy: -74.516413 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. 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: -221.253933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.253933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.419580 (E_RNA) where: Base-Base interactions energy: -164.049 where: short stacking energy: -65.054 Base-Backbone interact. energy: -0.041 local terms energy: -67.329220 where: bonds (distance) C4'-P energy: -8.685 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 10.166 (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: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -233.875030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.875030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.414882 (E_RNA) where: Base-Base interactions energy: -165.075 where: short stacking energy: -68.007 Base-Backbone interact. energy: -0.002 local terms energy: -77.338044 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 8.540 (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: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -284.852147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.852147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.839925 (E_RNA) where: Base-Base interactions energy: -206.237 where: short stacking energy: -84.807 Base-Backbone interact. energy: -0.055 local terms energy: -88.547140 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 9.988 (S_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: 397 Temperature: 0.950000 Total energy: -264.652128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.652128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.082743 (E_RNA) where: Base-Base interactions energy: -182.029 where: short stacking energy: -75.301 Base-Backbone interact. energy: 0.663 local terms energy: -93.716923 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 10.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -271.512423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.512423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.928218 (E_RNA) where: Base-Base interactions energy: -200.440 where: short stacking energy: -80.940 Base-Backbone interact. energy: -0.160 local terms energy: -80.328063 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -247.254350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.254350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.007429 (E_RNA) where: Base-Base interactions energy: -174.160 where: short stacking energy: -80.959 Base-Backbone interact. energy: -0.530 local terms energy: -83.317758 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 10.753 (S_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: 397 Temperature: 1.100000 Total energy: -264.285761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.285761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.692985 (E_RNA) where: Base-Base interactions energy: -190.907 where: short stacking energy: -81.103 Base-Backbone interact. energy: -0.100 local terms energy: -84.686163 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -241.312057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.312057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.564123 (E_RNA) where: Base-Base interactions energy: -166.330 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.076 local terms energy: -84.157697 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -243.816349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.816349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.047189 (E_RNA) where: Base-Base interactions energy: -166.104 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.056 local terms energy: -86.887282 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 9.231 (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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -227.092137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.092137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.552809 (E_RNA) where: Base-Base interactions energy: -153.305 where: short stacking energy: -75.610 Base-Backbone interact. energy: -0.112 local terms energy: -85.136069 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 11.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -205.315043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.315043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.576362 (E_RNA) where: Base-Base interactions energy: -141.468 where: short stacking energy: -55.575 Base-Backbone interact. energy: -0.104 local terms energy: -74.004031 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -210.136252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.136252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.797567 (E_RNA) where: Base-Base interactions energy: -151.703 where: short stacking energy: -66.052 Base-Backbone interact. energy: -0.026 local terms energy: -70.068311 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 11.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -269.614112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.614112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.613511 (E_RNA) where: Base-Base interactions energy: -187.506 where: short stacking energy: -84.046 Base-Backbone interact. energy: -0.000 local terms energy: -92.107390 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 9.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -277.841698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.841698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.512913 (E_RNA) where: Base-Base interactions energy: -209.238 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.001 local terms energy: -79.272994 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -254.924852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.924852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.288811 (E_RNA) where: Base-Base interactions energy: -173.834 where: short stacking energy: -76.178 Base-Backbone interact. energy: -0.010 local terms energy: -90.444687 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -265.963189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.963189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.257065 (E_RNA) where: Base-Base interactions energy: -191.784 where: short stacking energy: -83.019 Base-Backbone interact. energy: -0.009 local terms energy: -84.463386 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 10.294 (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: 398 Temperature: 1.100000 Total energy: -249.894144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.894144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.999214 (E_RNA) where: Base-Base interactions energy: -176.576 where: short stacking energy: -75.204 Base-Backbone interact. energy: -0.034 local terms energy: -82.389345 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 9.105 (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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -248.477396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.477396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.264607 (E_RNA) where: Base-Base interactions energy: -183.113 where: short stacking energy: -79.212 Base-Backbone interact. energy: -0.073 local terms energy: -74.079174 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -243.313868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.313868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.745824 (E_RNA) where: Base-Base interactions energy: -169.557 where: short stacking energy: -84.198 Base-Backbone interact. energy: -0.020 local terms energy: -85.168779 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 11.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -240.103793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.103793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.925812 (E_RNA) where: Base-Base interactions energy: -165.356 where: short stacking energy: -68.076 Base-Backbone interact. energy: -0.139 local terms energy: -83.431057 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 8.822 (S_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: 398 Temperature: 1.300000 Total energy: -212.695631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.695631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.044105 (E_RNA) where: Base-Base interactions energy: -156.955 where: short stacking energy: -61.010 Base-Backbone interact. energy: -0.056 local terms energy: -66.033146 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 10.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -218.957444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.957444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.346876 (E_RNA) where: Base-Base interactions energy: -159.142 where: short stacking energy: -63.398 Base-Backbone interact. energy: 0.124 local terms energy: -72.329498 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 12.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -271.682288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.682288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.946443 (E_RNA) where: Base-Base interactions energy: -196.419 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.007 local terms energy: -84.519889 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 9.264 (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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -272.622289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.622289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.800776 (E_RNA) where: Base-Base interactions energy: -198.549 where: short stacking energy: -83.832 Base-Backbone interact. energy: -0.024 local terms energy: -83.227733 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -273.525654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.525654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.163756 (E_RNA) where: Base-Base interactions energy: -203.370 where: short stacking energy: -85.697 Base-Backbone interact. energy: -0.009 local terms energy: -79.784628 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 9.638 (S_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: 399 Temperature: 1.050000 Total energy: -263.109222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.109222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.564295 (E_RNA) where: Base-Base interactions energy: -190.553 where: short stacking energy: -80.565 Base-Backbone interact. energy: -0.001 local terms energy: -83.010262 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 10.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -257.790103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.790103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.919613 (E_RNA) where: Base-Base interactions energy: -184.365 where: short stacking energy: -79.382 Base-Backbone interact. energy: -0.000 local terms energy: -83.554028 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 10.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -245.988388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.988388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.859661 (E_RNA) where: Base-Base interactions energy: -168.430 where: short stacking energy: -68.686 Base-Backbone interact. energy: -0.023 local terms energy: -87.406445 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -243.182810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.182810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.957067 (E_RNA) where: Base-Base interactions energy: -172.008 where: short stacking energy: -68.002 Base-Backbone interact. energy: -0.244 local terms energy: -80.704471 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -239.254138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.254138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.778989 (E_RNA) where: Base-Base interactions energy: -174.542 where: short stacking energy: -65.884 Base-Backbone interact. energy: -1.124 local terms energy: -73.113492 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -210.851600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.851600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.958036 (E_RNA) where: Base-Base interactions energy: -157.515 where: short stacking energy: -58.763 Base-Backbone interact. energy: -0.094 local terms energy: -61.348406 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -8.745 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -220.318228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.318228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.423643 (E_RNA) where: Base-Base interactions energy: -166.637 where: short stacking energy: -69.129 Base-Backbone interact. energy: -0.003 local terms energy: -63.782828 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 10.105 (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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -278.269630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.269630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.475415 (E_RNA) where: Base-Base interactions energy: -200.992 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.009 local terms energy: -86.474284 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 9.206 (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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -267.792193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.792193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.992327 (E_RNA) where: Base-Base interactions energy: -190.095 where: short stacking energy: -81.797 Base-Backbone interact. energy: -0.001 local terms energy: -86.896435 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 9.200 (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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -266.654738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.654738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.730642 (E_RNA) where: Base-Base interactions energy: -187.123 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.001 local terms energy: -88.607145 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -268.038445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.038445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.416956 (E_RNA) where: Base-Base interactions energy: -194.741 where: short stacking energy: -80.310 Base-Backbone interact. energy: -0.096 local terms energy: -82.579924 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -260.753883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.753883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.558270 (E_RNA) where: Base-Base interactions energy: -190.880 where: short stacking energy: -84.208 Base-Backbone interact. energy: 0.060 local terms energy: -79.738970 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -244.802380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.802380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.448587 (E_RNA) where: Base-Base interactions energy: -170.768 where: short stacking energy: -79.940 Base-Backbone interact. energy: -0.094 local terms energy: -82.586532 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -242.468484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.468484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.843414 (E_RNA) where: Base-Base interactions energy: -167.097 where: short stacking energy: -70.849 Base-Backbone interact. energy: -0.007 local terms energy: -85.738611 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -246.079234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.079234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.274143 (E_RNA) where: Base-Base interactions energy: -178.709 where: short stacking energy: -75.185 Base-Backbone interact. energy: -0.001 local terms energy: -76.563425 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 9.195 (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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -233.477311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.477311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.281293 (E_RNA) where: Base-Base interactions energy: -165.231 where: short stacking energy: -81.051 Base-Backbone interact. energy: -0.006 local terms energy: -78.044387 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -224.673008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.673008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.427965 (E_RNA) where: Base-Base interactions energy: -158.885 where: short stacking energy: -63.948 Base-Backbone interact. energy: -0.053 local terms energy: -76.489576 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 10.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -266.844696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.844696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.625297 (E_RNA) where: Base-Base interactions energy: -189.443 where: short stacking energy: -79.642 Base-Backbone interact. energy: -0.000 local terms energy: -86.181804 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 8.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -265.567851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.567851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.397567 (E_RNA) where: Base-Base interactions energy: -183.816 where: short stacking energy: -78.942 Base-Backbone interact. energy: -0.100 local terms energy: -92.481073 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 10.830 (S_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: 401 Temperature: 1.000000 Total energy: -256.809637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.809637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.535188 (E_RNA) where: Base-Base interactions energy: -190.037 where: short stacking energy: -74.369 Base-Backbone interact. energy: -0.039 local terms energy: -75.459582 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -258.042122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.042122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.506207 (E_RNA) where: Base-Base interactions energy: -192.438 where: short stacking energy: -82.715 Base-Backbone interact. energy: -0.094 local terms energy: -74.973872 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -270.098054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.098054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.774406 (E_RNA) where: Base-Base interactions energy: -199.064 where: short stacking energy: -81.774 Base-Backbone interact. energy: 0.082 local terms energy: -79.792131 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 8.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -248.453359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.453359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.338659 (E_RNA) where: Base-Base interactions energy: -176.170 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.014 local terms energy: -82.154772 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 9.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -245.208926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.208926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.162100 (E_RNA) where: Base-Base interactions energy: -169.484 where: short stacking energy: -71.893 Base-Backbone interact. energy: -0.002 local terms energy: -86.675827 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 10.953 (S_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: 401 Temperature: 1.250000 Total energy: -235.153117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.153117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.098179 (E_RNA) where: Base-Base interactions energy: -166.329 where: short stacking energy: -65.544 Base-Backbone interact. energy: -0.443 local terms energy: -78.326441 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -244.307081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.307081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.735875 (E_RNA) where: Base-Base interactions energy: -182.108 where: short stacking energy: -74.092 Base-Backbone interact. energy: -0.007 local terms energy: -70.621170 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -223.566389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.566389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.027312 (E_RNA) where: Base-Base interactions energy: -168.956 where: short stacking energy: -71.420 Base-Backbone interact. energy: -0.057 local terms energy: -65.014012 where: bonds (distance) C4'-P energy: -9.504 bonds (distance) P-C4' energy: -5.479 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 10.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -270.963958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.963958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.987535 (E_RNA) where: Base-Base interactions energy: -191.274 where: short stacking energy: -88.373 Base-Backbone interact. energy: 0.709 local terms energy: -89.422995 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 9.024 (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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -269.123740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.123740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.541756 (E_RNA) where: Base-Base interactions energy: -190.491 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.102 local terms energy: -87.948559 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 9.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -263.643578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.643578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.074101 (E_RNA) where: Base-Base interactions energy: -190.159 where: short stacking energy: -84.417 Base-Backbone interact. energy: -0.000 local terms energy: -81.915087 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -257.756896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.756896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.165733 (E_RNA) where: Base-Base interactions energy: -176.815 where: short stacking energy: -79.563 Base-Backbone interact. energy: -0.048 local terms energy: -89.302898 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -253.397834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.397834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.831892 (E_RNA) where: Base-Base interactions energy: -182.429 where: short stacking energy: -78.024 Base-Backbone interact. energy: -0.003 local terms energy: -80.399344 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -246.030885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.030885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.807355 (E_RNA) where: Base-Base interactions energy: -167.214 where: short stacking energy: -75.247 Base-Backbone interact. energy: -0.099 local terms energy: -87.494306 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -245.843372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.843372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.881593 (E_RNA) where: Base-Base interactions energy: -184.683 where: short stacking energy: -82.145 Base-Backbone interact. energy: -0.801 local terms energy: -70.397478 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 10.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -244.158834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.158834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.833186 (E_RNA) where: Base-Base interactions energy: -175.065 where: short stacking energy: -74.586 Base-Backbone interact. energy: -0.058 local terms energy: -79.709843 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. 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: -224.299195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.299195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.008311 (E_RNA) where: Base-Base interactions energy: -162.330 where: short stacking energy: -65.478 Base-Backbone interact. energy: -0.010 local terms energy: -72.668453 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 10.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -224.554460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.554460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.593029 (E_RNA) where: Base-Base interactions energy: -171.181 where: short stacking energy: -69.613 Base-Backbone interact. energy: -0.031 local terms energy: -62.380986 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -1.945 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 9.039 (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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -270.770616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.770616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.677792 (E_RNA) where: Base-Base interactions energy: -189.128 where: short stacking energy: -85.151 Base-Backbone interact. energy: 0.592 local terms energy: -91.141685 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 8.907 (S_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: 403 Temperature: 0.950000 Total energy: -272.453814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.453814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.349167 (E_RNA) where: Base-Base interactions energy: -196.746 where: short stacking energy: -87.892 Base-Backbone interact. energy: -0.011 local terms energy: -84.592311 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -258.729846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.729846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.017037 (E_RNA) where: Base-Base interactions energy: -177.741 where: short stacking energy: -73.819 Base-Backbone interact. energy: -0.593 local terms energy: -89.683123 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 9.287 (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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -257.229446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.229446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.425280 (E_RNA) where: Base-Base interactions energy: -196.518 where: short stacking energy: -81.739 Base-Backbone interact. energy: -0.597 local terms energy: -69.310635 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -2.914 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 9.196 (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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -243.092693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.092693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.806547 (E_RNA) where: Base-Base interactions energy: -184.178 where: short stacking energy: -71.076 Base-Backbone interact. energy: -0.006 local terms energy: -68.622963 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 9.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -246.667400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.667400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.918018 (E_RNA) where: Base-Base interactions energy: -179.132 where: short stacking energy: -77.021 Base-Backbone interact. energy: -0.401 local terms energy: -77.385168 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 10.251 (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: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -234.925943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.925943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.794759 (E_RNA) where: Base-Base interactions energy: -168.653 where: short stacking energy: -66.323 Base-Backbone interact. energy: -0.001 local terms energy: -77.140007 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -222.018424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.018424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.043273 (E_RNA) where: Base-Base interactions energy: -154.914 where: short stacking energy: -64.626 Base-Backbone interact. energy: -0.157 local terms energy: -76.972608 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 10.025 (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: 403 Temperature: 1.300000 Total energy: -234.598144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.598144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.071610 (E_RNA) where: Base-Base interactions energy: -168.679 where: short stacking energy: -78.901 Base-Backbone interact. energy: -0.001 local terms energy: -74.391896 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -9.530 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 8.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -211.669174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.669174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.175070 (E_RNA) where: Base-Base interactions energy: -159.411 where: short stacking energy: -66.592 Base-Backbone interact. energy: -0.060 local terms energy: -61.703390 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -9.846 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -269.198051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.198051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.168242 (E_RNA) where: Base-Base interactions energy: -187.057 where: short stacking energy: -79.051 Base-Backbone interact. energy: -0.087 local terms energy: -91.023624 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -285.309228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.309228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.540893 (E_RNA) where: Base-Base interactions energy: -209.528 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.002 local terms energy: -86.011048 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -255.079494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.079494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.469324 (E_RNA) where: Base-Base interactions energy: -179.621 where: short stacking energy: -83.145 Base-Backbone interact. energy: -0.064 local terms energy: -84.783800 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 9.390 (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: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -274.017838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.017838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.114437 (E_RNA) where: Base-Base interactions energy: -198.075 where: short stacking energy: -77.670 Base-Backbone interact. energy: -0.006 local terms energy: -85.034020 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -258.353369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.353369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.012011 (E_RNA) where: Base-Base interactions energy: -192.633 where: short stacking energy: -81.739 Base-Backbone interact. energy: -0.001 local terms energy: -75.378438 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -238.813121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.813121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.740562 (E_RNA) where: Base-Base interactions energy: -183.841 where: short stacking energy: -70.027 Base-Backbone interact. energy: -0.416 local terms energy: -65.483394 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -11.811 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -1.760 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -247.762965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.762965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.254328 (E_RNA) where: Base-Base interactions energy: -175.969 where: short stacking energy: -72.421 Base-Backbone interact. energy: 3.473 local terms energy: -85.758256 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 10.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -237.403684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.403684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.113448 (E_RNA) where: Base-Base interactions energy: -167.454 where: short stacking energy: -76.451 Base-Backbone interact. energy: -0.026 local terms energy: -80.633724 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -225.911505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.911505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.645776 (E_RNA) where: Base-Base interactions energy: -157.038 where: short stacking energy: -63.960 Base-Backbone interact. energy: -0.091 local terms energy: -76.516587 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -227.070672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.070672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.347475 (E_RNA) where: Base-Base interactions energy: -172.559 where: short stacking energy: -66.828 Base-Backbone interact. energy: 0.094 local terms energy: -63.882378 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 9.277 (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: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -276.996131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.996131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.087710 (E_RNA) where: Base-Base interactions energy: -206.683 where: short stacking energy: -84.579 Base-Backbone interact. energy: -0.004 local terms energy: -79.400093 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 9.092 (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: 405 Temperature: 0.950000 Total energy: -284.524905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.524905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.936990 (E_RNA) where: Base-Base interactions energy: -210.806 where: short stacking energy: -81.544 Base-Backbone interact. energy: -0.043 local terms energy: -82.087786 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -252.488827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.488827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.597125 (E_RNA) where: Base-Base interactions energy: -182.760 where: short stacking energy: -83.783 Base-Backbone interact. energy: -0.070 local terms energy: -77.767290 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -248.369099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.369099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.330920 (E_RNA) where: Base-Base interactions energy: -176.316 where: short stacking energy: -78.521 Base-Backbone interact. energy: -0.415 local terms energy: -82.599737 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 10.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -262.522193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.522193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.710780 (E_RNA) where: Base-Base interactions energy: -188.162 where: short stacking energy: -77.422 Base-Backbone interact. energy: -0.000 local terms energy: -82.548644 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 8.189 (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: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -246.368681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.368681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.972218 (E_RNA) where: Base-Base interactions energy: -185.168 where: short stacking energy: -82.890 Base-Backbone interact. energy: -0.003 local terms energy: -70.801643 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -5.425 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 9.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -236.141719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.141719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.036799 (E_RNA) where: Base-Base interactions energy: -171.588 where: short stacking energy: -74.599 Base-Backbone interact. energy: -0.297 local terms energy: -74.151173 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 9.895 (S_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: 405 Temperature: 1.250000 Total energy: -242.173962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.173962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.974140 (E_RNA) where: Base-Base interactions energy: -178.449 where: short stacking energy: -77.799 Base-Backbone interact. energy: -0.029 local terms energy: -72.496027 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -233.879036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.879036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.482330 (E_RNA) where: Base-Base interactions energy: -173.404 where: short stacking energy: -77.180 Base-Backbone interact. energy: -0.063 local terms energy: -70.015520 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -222.769394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.769394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.346245 (E_RNA) where: Base-Base interactions energy: -155.910 where: short stacking energy: -66.806 Base-Backbone interact. energy: -0.137 local terms energy: -76.298932 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 9.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -270.498577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.498577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.557173 (E_RNA) where: Base-Base interactions energy: -186.798 where: short stacking energy: -83.155 Base-Backbone interact. energy: -0.005 local terms energy: -92.754356 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 9.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -271.845253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.845253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.011540 (E_RNA) where: Base-Base interactions energy: -186.847 where: short stacking energy: -82.117 Base-Backbone interact. energy: -0.005 local terms energy: -95.159064 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -270.554467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.554467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.667325 (E_RNA) where: Base-Base interactions energy: -190.538 where: short stacking energy: -81.102 Base-Backbone interact. energy: -0.000 local terms energy: -89.128907 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 9.113 (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: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -263.868324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.868324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.791920 (E_RNA) where: Base-Base interactions energy: -192.695 where: short stacking energy: -82.723 Base-Backbone interact. energy: -0.000 local terms energy: -80.097016 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 8.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -252.446351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.446351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.398094 (E_RNA) where: Base-Base interactions energy: -182.268 where: short stacking energy: -72.582 Base-Backbone interact. energy: -0.052 local terms energy: -79.078253 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -249.759294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.759294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.546335 (E_RNA) where: Base-Base interactions energy: -172.539 where: short stacking energy: -77.772 Base-Backbone interact. energy: -0.367 local terms energy: -86.640081 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 9.787 (S_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: 406 Temperature: 1.200000 Total energy: -241.715924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.715924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.287143 (E_RNA) where: Base-Base interactions energy: -173.561 where: short stacking energy: -72.871 Base-Backbone interact. energy: -0.073 local terms energy: -77.652440 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 9.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -242.336944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.336944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.903438 (E_RNA) where: Base-Base interactions energy: -167.478 where: short stacking energy: -70.181 Base-Backbone interact. energy: -0.062 local terms energy: -84.362870 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -224.726887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.726887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.748725 (E_RNA) where: Base-Base interactions energy: -163.030 where: short stacking energy: -59.084 Base-Backbone interact. energy: -0.001 local terms energy: -69.717060 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 8.022 (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: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -210.697192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.697192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.013001 (E_RNA) where: Base-Base interactions energy: -148.080 where: short stacking energy: -63.656 Base-Backbone interact. energy: -0.863 local terms energy: -70.069706 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -278.070025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.070025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.880688 (E_RNA) where: Base-Base interactions energy: -203.455 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.002 local terms energy: -84.423929 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 9.811 (S_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: 407 Temperature: 0.950000 Total energy: -262.229561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.229561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.149989 (E_RNA) where: Base-Base interactions energy: -185.912 where: short stacking energy: -78.948 Base-Backbone interact. energy: -0.003 local terms energy: -86.234615 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -270.173123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.173123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.849773 (E_RNA) where: Base-Base interactions energy: -191.901 where: short stacking energy: -83.695 Base-Backbone interact. energy: -0.002 local terms energy: -87.946156 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -263.289840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.289840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.687077 (E_RNA) where: Base-Base interactions energy: -177.755 where: short stacking energy: -80.479 Base-Backbone interact. energy: -0.001 local terms energy: -94.930717 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 9.397 (S_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: 407 Temperature: 1.100000 Total energy: -255.593798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.593798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.674100 (E_RNA) where: Base-Base interactions energy: -177.742 where: short stacking energy: -76.174 Base-Backbone interact. energy: -0.120 local terms energy: -86.811570 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 9.080 (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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -255.400187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.400187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.243297 (E_RNA) where: Base-Base interactions energy: -185.173 where: short stacking energy: -80.272 Base-Backbone interact. energy: -0.001 local terms energy: -79.069459 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -8.016 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 8.843 (S_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: 407 Temperature: 1.200000 Total energy: -250.395970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.395970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.913009 (E_RNA) where: Base-Base interactions energy: -171.953 where: short stacking energy: -73.582 Base-Backbone interact. energy: -0.003 local terms energy: -87.956266 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. 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: -235.056200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.056200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.674300 (E_RNA) where: Base-Base interactions energy: -169.827 where: short stacking energy: -72.587 Base-Backbone interact. energy: -0.002 local terms energy: -75.844849 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 10.618 (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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -241.841409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.841409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.003804 (E_RNA) where: Base-Base interactions energy: -184.305 where: short stacking energy: -72.156 Base-Backbone interact. energy: -0.818 local terms energy: -67.880850 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -10.298 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 11.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -215.225391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.225391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.188808 (E_RNA) where: Base-Base interactions energy: -157.040 where: short stacking energy: -61.205 Base-Backbone interact. energy: -0.002 local terms energy: -68.147307 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 9.963 (S_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: 408 Temperature: 0.900000 Total energy: -282.394516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.394516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.300206 (E_RNA) where: Base-Base interactions energy: -199.230 where: short stacking energy: -83.083 Base-Backbone interact. energy: -0.041 local terms energy: -93.028716 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 9.906 (S_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: 408 Temperature: 0.950000 Total energy: -269.958298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.958298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.079551 (E_RNA) where: Base-Base interactions energy: -185.241 where: short stacking energy: -82.471 Base-Backbone interact. energy: -0.001 local terms energy: -93.837658 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -265.451994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.451994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.210423 (E_RNA) where: Base-Base interactions energy: -183.173 where: short stacking energy: -80.264 Base-Backbone interact. energy: -0.014 local terms energy: -90.023712 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -270.538455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.538455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.159334 (E_RNA) where: Base-Base interactions energy: -189.618 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.045 local terms energy: -89.496871 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -258.130702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.130702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.416993 (E_RNA) where: Base-Base interactions energy: -182.565 where: short stacking energy: -79.462 Base-Backbone interact. energy: -0.020 local terms energy: -84.832542 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -257.899248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.899248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.901210 (E_RNA) where: Base-Base interactions energy: -191.888 where: short stacking energy: -78.613 Base-Backbone interact. energy: -0.003 local terms energy: -76.010031 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 10.002 (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: 408 Temperature: 1.200000 Total energy: -241.714376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.714376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.770627 (E_RNA) where: Base-Base interactions energy: -171.720 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.015 local terms energy: -79.035567 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 9.056 (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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -239.009213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.009213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.141561 (E_RNA) where: Base-Base interactions energy: -169.708 where: short stacking energy: -73.349 Base-Backbone interact. energy: -0.239 local terms energy: -79.194087 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 10.132 (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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -233.194525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.194525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.820873 (E_RNA) where: Base-Base interactions energy: -166.641 where: short stacking energy: -76.578 Base-Backbone interact. energy: -0.487 local terms energy: -74.692860 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -225.704492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.704492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.193449 (E_RNA) where: Base-Base interactions energy: -161.439 where: short stacking energy: -69.273 Base-Backbone interact. energy: -0.011 local terms energy: -73.743236 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -272.263377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.263377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.840896 (E_RNA) where: Base-Base interactions energy: -191.454 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.001 local terms energy: -90.386023 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -266.531996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.531996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.437850 (E_RNA) where: Base-Base interactions energy: -187.734 where: short stacking energy: -86.210 Base-Backbone interact. energy: -0.096 local terms energy: -88.607889 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -278.162584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.162584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.294348 (E_RNA) where: Base-Base interactions energy: -199.628 where: short stacking energy: -81.932 Base-Backbone interact. energy: -0.001 local terms energy: -88.665224 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 10.132 (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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -255.981720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.981720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.106899 (E_RNA) where: Base-Base interactions energy: -186.508 where: short stacking energy: -71.699 Base-Backbone interact. energy: 0.457 local terms energy: -78.055407 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: 8.125 (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: 409 Temperature: 1.100000 Total energy: -250.674846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.674846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.026106 (E_RNA) where: Base-Base interactions energy: -180.017 where: short stacking energy: -75.978 Base-Backbone interact. energy: 2.085 local terms energy: -82.094738 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -247.396826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.396826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.688442 (E_RNA) where: Base-Base interactions energy: -175.415 where: short stacking energy: -72.597 Base-Backbone interact. energy: -0.062 local terms energy: -81.211426 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 9.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -239.749522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.749522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.414549 (E_RNA) where: Base-Base interactions energy: -173.009 where: short stacking energy: -68.819 Base-Backbone interact. energy: -0.143 local terms energy: -76.263161 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -241.981101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.981101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.817719 (E_RNA) where: Base-Base interactions energy: -175.471 where: short stacking energy: -73.629 Base-Backbone interact. energy: -0.014 local terms energy: -76.333102 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 9.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -227.292581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.292581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.682431 (E_RNA) where: Base-Base interactions energy: -166.299 where: short stacking energy: -71.779 Base-Backbone interact. energy: -0.012 local terms energy: -71.371520 where: bonds (distance) C4'-P energy: -9.732 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -222.881512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.881512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.038990 (E_RNA) where: Base-Base interactions energy: -159.866 where: short stacking energy: -66.989 Base-Backbone interact. energy: -0.001 local terms energy: -72.172064 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -266.323004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.323004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.880640 (E_RNA) where: Base-Base interactions energy: -191.904 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.325 local terms energy: -84.651837 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -265.405343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.405343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.284620 (E_RNA) where: Base-Base interactions energy: -189.635 where: short stacking energy: -79.811 Base-Backbone interact. energy: 0.418 local terms energy: -85.066807 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 8.879 (S_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: 410 Temperature: 1.000000 Total energy: -260.756594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.756594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.529127 (E_RNA) where: Base-Base interactions energy: -179.919 where: short stacking energy: -71.229 Base-Backbone interact. energy: -0.006 local terms energy: -89.604303 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 8.773 (S_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: -272.975545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.975545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.190949 (E_RNA) where: Base-Base interactions energy: -197.682 where: short stacking energy: -79.350 Base-Backbone interact. energy: -0.048 local terms energy: -84.461168 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -249.853467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.853467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.342897 (E_RNA) where: Base-Base interactions energy: -182.453 where: short stacking energy: -76.745 Base-Backbone interact. energy: -0.007 local terms energy: -76.883054 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -253.710084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.710084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.967608 (E_RNA) where: Base-Base interactions energy: -177.164 where: short stacking energy: -75.873 Base-Backbone interact. energy: -0.001 local terms energy: -83.802639 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 7.258 (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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -242.130949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.130949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.623284 (E_RNA) where: Base-Base interactions energy: -176.017 where: short stacking energy: -73.020 Base-Backbone interact. energy: -0.031 local terms energy: -75.575271 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -10.931 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 9.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -239.878363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.878363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.638457 (E_RNA) where: Base-Base interactions energy: -177.156 where: short stacking energy: -74.559 Base-Backbone interact. energy: -0.854 local terms energy: -70.628030 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -2.139 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -236.089127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.089127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.190382 (E_RNA) where: Base-Base interactions energy: -166.109 where: short stacking energy: -78.216 Base-Backbone interact. energy: -0.288 local terms energy: -78.793681 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -227.819077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.819077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.883061 (E_RNA) where: Base-Base interactions energy: -168.155 where: short stacking energy: -69.505 Base-Backbone interact. energy: 0.143 local terms energy: -69.871535 where: bonds (distance) C4'-P energy: -5.546 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 10.064 (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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -269.187342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.187342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.936682 (E_RNA) where: Base-Base interactions energy: -186.907 where: short stacking energy: -85.303 Base-Backbone interact. energy: -0.000 local terms energy: -91.028802 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 8.749 (S_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: 411 Temperature: 0.950000 Total energy: -268.214705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.214705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.607724 (E_RNA) where: Base-Base interactions energy: -182.284 where: short stacking energy: -81.438 Base-Backbone interact. energy: -0.004 local terms energy: -94.319638 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -268.052010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.052010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.618436 (E_RNA) where: Base-Base interactions energy: -191.396 where: short stacking energy: -80.052 Base-Backbone interact. energy: -0.130 local terms energy: -87.092963 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 10.566 (S_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: -267.802732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.802732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.467495 (E_RNA) where: Base-Base interactions energy: -198.261 where: short stacking energy: -83.984 Base-Backbone interact. energy: -0.014 local terms energy: -78.193332 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -254.045950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.045950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.993944 (E_RNA) where: Base-Base interactions energy: -183.671 where: short stacking energy: -77.827 Base-Backbone interact. energy: -0.000 local terms energy: -79.323182 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -259.916422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.916422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.561061 (E_RNA) where: Base-Base interactions energy: -187.808 where: short stacking energy: -83.112 Base-Backbone interact. energy: -0.079 local terms energy: -81.673881 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 9.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -245.868768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.868768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.304547 (E_RNA) where: Base-Base interactions energy: -180.882 where: short stacking energy: -74.253 Base-Backbone interact. energy: -0.001 local terms energy: -76.421887 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 11.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -243.505666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.505666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.022300 (E_RNA) where: Base-Base interactions energy: -173.318 where: short stacking energy: -67.695 Base-Backbone interact. energy: -0.010 local terms energy: -79.694462 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -217.942605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.942605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.806429 (E_RNA) where: Base-Base interactions energy: -154.919 where: short stacking energy: -62.902 Base-Backbone interact. energy: 1.713 local terms energy: -75.600436 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 10.864 (S_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: 411 Temperature: 1.350000 Total energy: -230.071991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.071991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.775922 (E_RNA) where: Base-Base interactions energy: -161.567 where: short stacking energy: -66.235 Base-Backbone interact. energy: -0.047 local terms energy: -77.161622 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 8.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -269.890412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.890412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.898247 (E_RNA) where: Base-Base interactions energy: -188.137 where: short stacking energy: -82.390 Base-Backbone interact. energy: -0.001 local terms energy: -91.760079 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 10.008 (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: 412 Temperature: 0.950000 Total energy: -268.507724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.507724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.925730 (E_RNA) where: Base-Base interactions energy: -188.210 where: short stacking energy: -82.650 Base-Backbone interact. energy: -0.004 local terms energy: -90.711208 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 10.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -270.395540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.395540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.630939 (E_RNA) where: Base-Base interactions energy: -201.292 where: short stacking energy: -81.364 Base-Backbone interact. energy: -0.015 local terms energy: -77.323783 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 8.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -257.474639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.474639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.496201 (E_RNA) where: Base-Base interactions energy: -179.605 where: short stacking energy: -78.722 Base-Backbone interact. energy: -0.023 local terms energy: -87.868452 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 10.022 (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: 412 Temperature: 1.100000 Total energy: -255.872122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.872122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.665288 (E_RNA) where: Base-Base interactions energy: -180.391 where: short stacking energy: -71.293 Base-Backbone interact. energy: -0.018 local terms energy: -85.256300 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. 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: -245.841256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.841256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.997816 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -74.200 Base-Backbone interact. energy: -0.010 local terms energy: -77.419518 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -239.589909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.589909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.810835 (E_RNA) where: Base-Base interactions energy: -175.297 where: short stacking energy: -71.305 Base-Backbone interact. energy: -0.002 local terms energy: -73.511031 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 9.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -233.028629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.028629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.641030 (E_RNA) where: Base-Base interactions energy: -172.410 where: short stacking energy: -63.771 Base-Backbone interact. energy: -0.044 local terms energy: -70.186572 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -222.683820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.683820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.972283 (E_RNA) where: Base-Base interactions energy: -156.876 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.031 local terms energy: -76.065682 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 10.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -229.988284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.988284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.626441 (E_RNA) where: Base-Base interactions energy: -165.279 where: short stacking energy: -70.898 Base-Backbone interact. energy: -0.409 local terms energy: -73.939201 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 9.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -273.120921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.120921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.721020 (E_RNA) where: Base-Base interactions energy: -200.389 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.000 local terms energy: -82.331862 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 9.600 (S_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: 413 Temperature: 0.950000 Total energy: -268.396079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.396079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.662472 (E_RNA) where: Base-Base interactions energy: -184.421 where: short stacking energy: -83.686 Base-Backbone interact. energy: -0.001 local terms energy: -93.241020 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -277.840950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.840950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.036064 (E_RNA) where: Base-Base interactions energy: -200.462 where: short stacking energy: -82.605 Base-Backbone interact. energy: -0.016 local terms energy: -86.558649 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 9.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -268.166939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.166939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.349163 (E_RNA) where: Base-Base interactions energy: -192.782 where: short stacking energy: -79.924 Base-Backbone interact. energy: -0.019 local terms energy: -85.547552 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 10.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -257.422508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.422508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.570930 (E_RNA) where: Base-Base interactions energy: -182.060 where: short stacking energy: -74.235 Base-Backbone interact. energy: 0.058 local terms energy: -83.568875 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 8.148 (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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -245.246464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.246464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.234474 (E_RNA) where: Base-Base interactions energy: -183.426 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.001 local terms energy: -69.807707 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -0.345 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 7.988 (S_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: 413 Temperature: 1.200000 Total energy: -256.992818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.992818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.047987 (E_RNA) where: Base-Base interactions energy: -190.542 where: short stacking energy: -74.927 Base-Backbone interact. energy: -0.106 local terms energy: -75.399912 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -229.515778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.515778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.887682 (E_RNA) where: Base-Base interactions energy: -160.536 where: short stacking energy: -66.059 Base-Backbone interact. energy: -0.241 local terms energy: -80.110612 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 11.372 (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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -237.007151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.007151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.799469 (E_RNA) where: Base-Base interactions energy: -163.937 where: short stacking energy: -64.320 Base-Backbone interact. energy: -0.244 local terms energy: -82.617762 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -222.597129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.597129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.071264 (E_RNA) where: Base-Base interactions energy: -159.633 where: short stacking energy: -71.212 Base-Backbone interact. energy: -0.054 local terms energy: -72.384608 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 9.474 (S_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: 414 Temperature: 0.900000 Total energy: -272.150380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.150380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.314569 (E_RNA) where: Base-Base interactions energy: -198.135 where: short stacking energy: -83.052 Base-Backbone interact. energy: 0.222 local terms energy: -83.401478 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 9.164 (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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -266.041674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.041674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.268867 (E_RNA) where: Base-Base interactions energy: -185.936 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.000 local terms energy: -89.332090 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 9.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -259.382952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.382952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.105472 (E_RNA) where: Base-Base interactions energy: -183.711 where: short stacking energy: -82.558 Base-Backbone interact. energy: -0.001 local terms energy: -84.392692 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -255.452819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.452819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.735525 (E_RNA) where: Base-Base interactions energy: -186.982 where: short stacking energy: -79.834 Base-Backbone interact. energy: -0.048 local terms energy: -77.704644 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -247.591537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.591537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.544504 (E_RNA) where: Base-Base interactions energy: -176.352 where: short stacking energy: -67.702 Base-Backbone interact. energy: 0.339 local terms energy: -80.531737 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 8.953 (S_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: 414 Temperature: 1.150000 Total energy: -237.074320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.074320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.268154 (E_RNA) where: Base-Base interactions energy: -164.700 where: short stacking energy: -69.521 Base-Backbone interact. energy: -0.351 local terms energy: -81.217470 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -244.703172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.703172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.530203 (E_RNA) where: Base-Base interactions energy: -177.790 where: short stacking energy: -76.946 Base-Backbone interact. energy: -0.009 local terms energy: -76.730503 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -10.505 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 9.827 (S_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: 414 Temperature: 1.250000 Total energy: -237.925357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.925357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.088493 (E_RNA) where: Base-Base interactions energy: -169.055 where: short stacking energy: -74.067 Base-Backbone interact. energy: 0.998 local terms energy: -79.031221 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 9.163 (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: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -235.061648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.061648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.331568 (E_RNA) where: Base-Base interactions energy: -163.575 where: short stacking energy: -71.948 Base-Backbone interact. energy: -0.028 local terms energy: -79.727752 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -219.482090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.482090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.329908 (E_RNA) where: Base-Base interactions energy: -159.628 where: short stacking energy: -66.346 Base-Backbone interact. energy: -0.040 local terms energy: -68.661929 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -277.109646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.109646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.331319 (E_RNA) where: Base-Base interactions energy: -200.006 where: short stacking energy: -83.395 Base-Backbone interact. energy: -0.004 local terms energy: -86.322060 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 9.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -281.424639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.424639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.226984 (E_RNA) where: Base-Base interactions energy: -204.728 where: short stacking energy: -87.365 Base-Backbone interact. energy: -0.245 local terms energy: -86.253803 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -271.106620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.106620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.336256 (E_RNA) where: Base-Base interactions energy: -197.580 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.079 local terms energy: -83.677279 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 10.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -254.954660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.954660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.050564 (E_RNA) where: Base-Base interactions energy: -187.026 where: short stacking energy: -78.961 Base-Backbone interact. energy: -0.003 local terms energy: -76.021778 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -252.997867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.997867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.378177 (E_RNA) where: Base-Base interactions energy: -178.832 where: short stacking energy: -77.399 Base-Backbone interact. energy: -0.038 local terms energy: -82.508708 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 8.380 (S_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: 415 Temperature: 1.150000 Total energy: -248.265674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.265674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.284911 (E_RNA) where: Base-Base interactions energy: -174.939 where: short stacking energy: -75.401 Base-Backbone interact. energy: -0.006 local terms energy: -82.340709 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 9.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -226.087151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.087151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.901514 (E_RNA) where: Base-Base interactions energy: -167.744 where: short stacking energy: -62.385 Base-Backbone interact. energy: -0.128 local terms energy: -66.029809 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -8.149 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -234.387465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.387465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.621347 (E_RNA) where: Base-Base interactions energy: -176.220 where: short stacking energy: -68.955 Base-Backbone interact. energy: -0.187 local terms energy: -68.214523 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 10.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -210.272947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.272947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.785611 (E_RNA) where: Base-Base interactions energy: -159.746 where: short stacking energy: -68.922 Base-Backbone interact. energy: 0.278 local terms energy: -60.317824 where: bonds (distance) C4'-P energy: -8.352 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -3.550 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -208.994127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.636098 (E_RNA) where: Base-Base interactions energy: -144.454 where: short stacking energy: -60.191 Base-Backbone interact. energy: -1.086 local terms energy: -76.095487 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -279.254784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.254784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.025835 (E_RNA) where: Base-Base interactions energy: -203.758 where: short stacking energy: -82.271 Base-Backbone interact. energy: -0.013 local terms energy: -84.254747 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 8.771 (S_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: 416 Temperature: 0.950000 Total energy: -273.221865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.221865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.636777 (E_RNA) where: Base-Base interactions energy: -186.295 where: short stacking energy: -86.299 Base-Backbone interact. energy: -0.004 local terms energy: -95.337662 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 8.415 (S_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: 416 Temperature: 1.000000 Total energy: -254.217771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.217771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.647822 (E_RNA) where: Base-Base interactions energy: -179.943 where: short stacking energy: -83.037 Base-Backbone interact. energy: -0.000 local terms energy: -82.704614 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -258.179678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.179678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.605281 (E_RNA) where: Base-Base interactions energy: -177.742 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.001 local terms energy: -89.861852 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -253.173634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.173634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.357591 (E_RNA) where: Base-Base interactions energy: -172.753 where: short stacking energy: -66.466 Base-Backbone interact. energy: -0.275 local terms energy: -88.329309 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 8.184 (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: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -251.672924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.672924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.524612 (E_RNA) where: Base-Base interactions energy: -174.339 where: short stacking energy: -72.236 Base-Backbone interact. energy: -0.103 local terms energy: -86.082859 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. 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: -246.834339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.834339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.961319 (E_RNA) where: Base-Base interactions energy: -180.595 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.155 local terms energy: -74.211273 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -1.130 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 8.127 (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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -244.229920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.229920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.283904 (E_RNA) where: Base-Base interactions energy: -179.331 where: short stacking energy: -65.289 Base-Backbone interact. energy: -0.091 local terms energy: -75.862070 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 11.054 (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: 416 Temperature: 1.300000 Total energy: -194.313187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.313187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.580339 (E_RNA) where: Base-Base interactions energy: -148.293 where: short stacking energy: -60.499 Base-Backbone interact. energy: 0.016 local terms energy: -56.303126 where: bonds (distance) C4'-P energy: -5.218 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 10.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -198.494391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.494391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.358160 (E_RNA) where: Base-Base interactions energy: -144.463 where: short stacking energy: -58.965 Base-Backbone interact. energy: -0.444 local terms energy: -63.450258 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 9.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -285.877491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.877491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.638474 (E_RNA) where: Base-Base interactions energy: -206.606 where: short stacking energy: -88.628 Base-Backbone interact. energy: -0.007 local terms energy: -89.025663 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 9.761 (S_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: 417 Temperature: 0.950000 Total energy: -275.576867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.576867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.609567 (E_RNA) where: Base-Base interactions energy: -195.726 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.000 local terms energy: -88.882926 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -261.847589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.847589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.380671 (E_RNA) where: Base-Base interactions energy: -181.744 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.002 local terms energy: -89.635356 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -264.728717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.728717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.957524 (E_RNA) where: Base-Base interactions energy: -195.918 where: short stacking energy: -82.086 Base-Backbone interact. energy: -0.130 local terms energy: -77.909612 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -10.110 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 9.229 (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: 417 Temperature: 1.100000 Total energy: -257.666159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.666159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.562064 (E_RNA) where: Base-Base interactions energy: -192.550 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.072 local terms energy: -73.940508 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -252.389294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.389294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.157010 (E_RNA) where: Base-Base interactions energy: -183.850 where: short stacking energy: -77.471 Base-Backbone interact. energy: 1.342 local terms energy: -79.648735 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -9.765 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 9.768 (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: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -246.480831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.480831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.187320 (E_RNA) where: Base-Base interactions energy: -172.888 where: short stacking energy: -73.914 Base-Backbone interact. energy: -0.029 local terms energy: -83.270374 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 9.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -236.061523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.061523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.860507 (E_RNA) where: Base-Base interactions energy: -177.346 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.002 local terms energy: -68.513295 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 9.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -237.134713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.134713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.263694 (E_RNA) where: Base-Base interactions energy: -170.962 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.005 local terms energy: -75.295984 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 9.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -211.369145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.369145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.503657 (E_RNA) where: Base-Base interactions energy: -149.358 where: short stacking energy: -73.408 Base-Backbone interact. energy: -0.011 local terms energy: -73.134558 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 11.135 (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: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -271.342757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.342757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.365697 (E_RNA) where: Base-Base interactions energy: -192.276 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.001 local terms energy: -89.087770 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 10.023 (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: 418 Temperature: 0.950000 Total energy: -282.063433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.063433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.359499 (E_RNA) where: Base-Base interactions energy: -206.367 where: short stacking energy: -86.746 Base-Backbone interact. energy: -0.016 local terms energy: -84.976345 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 9.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -270.298304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.298304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.854303 (E_RNA) where: Base-Base interactions energy: -196.477 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.093 local terms energy: -83.283975 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -261.181663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.181663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.669626 (E_RNA) where: Base-Base interactions energy: -193.352 where: short stacking energy: -84.983 Base-Backbone interact. energy: -0.004 local terms energy: -77.313770 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -248.763093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.763093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.620883 (E_RNA) where: Base-Base interactions energy: -179.065 where: short stacking energy: -71.200 Base-Backbone interact. energy: -0.246 local terms energy: -80.309701 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 10.858 (S_DIST_RNA) chem. 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: -245.573067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.573067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.704936 (E_RNA) where: Base-Base interactions energy: -174.781 where: short stacking energy: -77.164 Base-Backbone interact. energy: -0.002 local terms energy: -79.922260 where: bonds (distance) C4'-P energy: -8.589 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 9.132 (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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -244.625974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.625974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.066395 (E_RNA) where: Base-Base interactions energy: -173.773 where: short stacking energy: -68.518 Base-Backbone interact. energy: -0.466 local terms energy: -79.827451 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 9.440 (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: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -240.647962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.647962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.119986 (E_RNA) where: Base-Base interactions energy: -165.823 where: short stacking energy: -65.912 Base-Backbone interact. energy: -0.140 local terms energy: -85.156690 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 10.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -226.557445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.557445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.497658 (E_RNA) where: Base-Base interactions energy: -164.011 where: short stacking energy: -77.188 Base-Backbone interact. energy: -0.251 local terms energy: -72.235508 where: bonds (distance) C4'-P energy: -8.150 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 9.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -230.583753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.583753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.585015 (E_RNA) where: Base-Base interactions energy: -164.729 where: short stacking energy: -66.660 Base-Backbone interact. energy: -0.722 local terms energy: -73.134131 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 8.001 (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: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -269.535314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.535314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.019088 (E_RNA) where: Base-Base interactions energy: -190.494 where: short stacking energy: -87.040 Base-Backbone interact. energy: -0.022 local terms energy: -88.503405 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -276.873983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.873983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.981765 (E_RNA) where: Base-Base interactions energy: -199.119 where: short stacking energy: -83.704 Base-Backbone interact. energy: -0.010 local terms energy: -86.852303 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -277.332925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.332925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.351928 (E_RNA) where: Base-Base interactions energy: -201.811 where: short stacking energy: -86.197 Base-Backbone interact. energy: 0.094 local terms energy: -83.634695 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 8.019 (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: 419 Temperature: 1.050000 Total energy: -262.984516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.984516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.334436 (E_RNA) where: Base-Base interactions energy: -180.902 where: short stacking energy: -78.001 Base-Backbone interact. energy: -0.101 local terms energy: -92.331230 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 10.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -252.085428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.085428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.508628 (E_RNA) where: Base-Base interactions energy: -182.747 where: short stacking energy: -82.244 Base-Backbone interact. energy: -0.000 local terms energy: -77.761209 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 8.423 (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: 419 Temperature: 1.150000 Total energy: -241.353935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.353935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.005543 (E_RNA) where: Base-Base interactions energy: -166.122 where: short stacking energy: -66.144 Base-Backbone interact. energy: -0.003 local terms energy: -85.879738 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 10.652 (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: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -256.420149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.420149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.728403 (E_RNA) where: Base-Base interactions energy: -185.736 where: short stacking energy: -77.729 Base-Backbone interact. energy: -0.004 local terms energy: -79.988637 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 9.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -236.981625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.981625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.550923 (E_RNA) where: Base-Base interactions energy: -172.822 where: short stacking energy: -76.918 Base-Backbone interact. energy: -0.004 local terms energy: -73.725431 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -248.368965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.368965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.333397 (E_RNA) where: Base-Base interactions energy: -179.470 where: short stacking energy: -80.951 Base-Backbone interact. energy: -0.575 local terms energy: -76.288047 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -223.873148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.873148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.736911 (E_RNA) where: Base-Base interactions energy: -163.981 where: short stacking energy: -66.637 Base-Backbone interact. energy: -0.001 local terms energy: -69.755552 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 9.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -271.750930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.750930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.765866 (E_RNA) where: Base-Base interactions energy: -197.772 where: short stacking energy: -79.163 Base-Backbone interact. energy: -0.006 local terms energy: -82.988038 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 9.015 (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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -270.244725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.244725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.687580 (E_RNA) where: Base-Base interactions energy: -189.537 where: short stacking energy: -83.973 Base-Backbone interact. energy: -0.038 local terms energy: -91.113128 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 10.443 (S_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: 420 Temperature: 1.000000 Total energy: -251.483354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.483354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.067267 (E_RNA) where: Base-Base interactions energy: -181.295 where: short stacking energy: -74.431 Base-Backbone interact. energy: 0.102 local terms energy: -78.874353 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 8.584 (S_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: 420 Temperature: 1.050000 Total energy: -276.609793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.609793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.283658 (E_RNA) where: Base-Base interactions energy: -201.101 where: short stacking energy: -83.899 Base-Backbone interact. energy: -0.003 local terms energy: -85.179839 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 9.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -250.281664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.281664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.323891 (E_RNA) where: Base-Base interactions energy: -172.440 where: short stacking energy: -74.738 Base-Backbone interact. energy: -0.087 local terms energy: -86.797096 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 9.042 (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: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -243.210547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.210547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.960415 (E_RNA) where: Base-Base interactions energy: -176.138 where: short stacking energy: -75.209 Base-Backbone interact. energy: 1.267 local terms energy: -76.089770 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -236.750156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.750156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.302627 (E_RNA) where: Base-Base interactions energy: -170.172 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.012 local terms energy: -78.118668 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 11.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -224.023805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.023805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.769136 (E_RNA) where: Base-Base interactions energy: -162.987 where: short stacking energy: -67.506 Base-Backbone interact. energy: -0.011 local terms energy: -69.771046 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -10.157 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -231.285271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.285271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.715699 (E_RNA) where: Base-Base interactions energy: -167.952 where: short stacking energy: -72.663 Base-Backbone interact. energy: -0.008 local terms energy: -72.755642 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -238.293780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.293780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.344794 (E_RNA) where: Base-Base interactions energy: -167.759 where: short stacking energy: -78.627 Base-Backbone interact. energy: -0.008 local terms energy: -78.578253 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 8.051 (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: 421 Temperature: 0.900000 Total energy: -281.295962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.295962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.530652 (E_RNA) where: Base-Base interactions energy: -203.436 where: short stacking energy: -85.143 Base-Backbone interact. energy: -0.007 local terms energy: -87.087905 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -270.350203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.350203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.255101 (E_RNA) where: Base-Base interactions energy: -188.442 where: short stacking energy: -82.188 Base-Backbone interact. energy: -0.008 local terms energy: -90.805340 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -264.190058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.190058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.333053 (E_RNA) where: Base-Base interactions energy: -180.286 where: short stacking energy: -84.761 Base-Backbone interact. energy: -0.074 local terms energy: -92.973085 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -256.738119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.738119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.651419 (E_RNA) where: Base-Base interactions energy: -184.990 where: short stacking energy: -71.088 Base-Backbone interact. energy: -0.332 local terms energy: -82.329529 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 10.913 (S_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: 421 Temperature: 1.100000 Total energy: -248.002204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.002204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.929784 (E_RNA) where: Base-Base interactions energy: -169.941 where: short stacking energy: -69.148 Base-Backbone interact. energy: -0.016 local terms energy: -87.973087 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 9.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -229.651035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.651035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.992698 (E_RNA) where: Base-Base interactions energy: -162.515 where: short stacking energy: -54.047 Base-Backbone interact. energy: 0.611 local terms energy: -77.088714 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -254.233815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.233815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.541012 (E_RNA) where: Base-Base interactions energy: -194.168 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.001 local terms energy: -69.371911 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -9.135 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -237.544921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.544921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.337330 (E_RNA) where: Base-Base interactions energy: -166.466 where: short stacking energy: -64.458 Base-Backbone interact. energy: -0.001 local terms energy: -79.870649 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -231.098392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.098392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.749173 (E_RNA) where: Base-Base interactions energy: -160.047 where: short stacking energy: -64.145 Base-Backbone interact. energy: 0.237 local terms energy: -81.939781 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 10.651 (S_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: 421 Temperature: 1.350000 Total energy: -223.145282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.145282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.070812 (E_RNA) where: Base-Base interactions energy: -152.117 where: short stacking energy: -60.859 Base-Backbone interact. energy: -0.030 local terms energy: -79.924577 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 8.926 (S_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: 422 Temperature: 0.900000 Total energy: -270.344553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.344553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.104354 (E_RNA) where: Base-Base interactions energy: -189.253 where: short stacking energy: -81.204 Base-Backbone interact. energy: -0.089 local terms energy: -90.762574 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. 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: -273.692846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.692846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.090601 (E_RNA) where: Base-Base interactions energy: -196.264 where: short stacking energy: -84.213 Base-Backbone interact. energy: -0.000 local terms energy: -86.826029 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 9.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -270.796041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.796041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.867667 (E_RNA) where: Base-Base interactions energy: -198.697 where: short stacking energy: -83.343 Base-Backbone interact. energy: -0.005 local terms energy: -81.165751 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 9.072 (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: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -259.734446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.734446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.936002 (E_RNA) where: Base-Base interactions energy: -184.883 where: short stacking energy: -74.475 Base-Backbone interact. energy: -0.066 local terms energy: -82.987868 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -247.558777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.558777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.672729 (E_RNA) where: Base-Base interactions energy: -183.696 where: short stacking energy: -75.019 Base-Backbone interact. energy: -0.001 local terms energy: -73.976048 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 10.114 (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: 422 Temperature: 1.150000 Total energy: -230.205993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.205993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.078511 (E_RNA) where: Base-Base interactions energy: -168.978 where: short stacking energy: -71.105 Base-Backbone interact. energy: 0.992 local terms energy: -71.092533 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 8.873 (S_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: 422 Temperature: 1.200000 Total energy: -247.698680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.698680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.461624 (E_RNA) where: Base-Base interactions energy: -176.372 where: short stacking energy: -75.338 Base-Backbone interact. energy: -0.003 local terms energy: -80.087059 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -243.032057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.032057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.137702 (E_RNA) where: Base-Base interactions energy: -181.108 where: short stacking energy: -76.612 Base-Backbone interact. energy: -0.018 local terms energy: -71.011820 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -212.849896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.849896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.485560 (E_RNA) where: Base-Base interactions energy: -146.077 where: short stacking energy: -61.779 Base-Backbone interact. energy: -0.033 local terms energy: -75.374642 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -226.856509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.856509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.696647 (E_RNA) where: Base-Base interactions energy: -161.942 where: short stacking energy: -75.933 Base-Backbone interact. energy: -0.002 local terms energy: -75.753114 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 10.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -272.453552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.453552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.547804 (E_RNA) where: Base-Base interactions energy: -188.919 where: short stacking energy: -84.252 Base-Backbone interact. energy: 1.260 local terms energy: -93.889507 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -282.805863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.805863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.125039 (E_RNA) where: Base-Base interactions energy: -208.007 where: short stacking energy: -84.407 Base-Backbone interact. energy: -0.022 local terms energy: -85.095939 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -263.012371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.012371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.518445 (E_RNA) where: Base-Base interactions energy: -195.720 where: short stacking energy: -84.501 Base-Backbone interact. energy: 0.108 local terms energy: -75.906270 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -257.439632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.439632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.912434 (E_RNA) where: Base-Base interactions energy: -182.647 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.017 local terms energy: -85.248623 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 10.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -259.776387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.776387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.869383 (E_RNA) where: Base-Base interactions energy: -187.215 where: short stacking energy: -77.453 Base-Backbone interact. energy: -0.467 local terms energy: -81.187346 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 9.093 (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: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -240.762855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.762855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.177782 (E_RNA) where: Base-Base interactions energy: -171.749 where: short stacking energy: -75.312 Base-Backbone interact. energy: -0.003 local terms energy: -78.425587 where: bonds (distance) C4'-P energy: -6.879 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -238.994864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.994864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.781693 (E_RNA) where: Base-Base interactions energy: -166.091 where: short stacking energy: -72.062 Base-Backbone interact. energy: -0.010 local terms energy: -83.680803 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 10.787 (S_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: 423 Temperature: 1.250000 Total energy: -228.723170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.723170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.745340 (E_RNA) where: Base-Base interactions energy: -163.298 where: short stacking energy: -60.791 Base-Backbone interact. energy: 1.271 local terms energy: -74.717783 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 8.022 (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: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -225.303834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.303834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.725301 (E_RNA) where: Base-Base interactions energy: -156.880 where: short stacking energy: -71.459 Base-Backbone interact. energy: -0.133 local terms energy: -77.713007 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -203.840748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.840748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.056061 (E_RNA) where: Base-Base interactions energy: -144.364 where: short stacking energy: -54.218 Base-Backbone interact. energy: -0.062 local terms energy: -68.630458 where: bonds (distance) C4'-P energy: -8.953 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -289.228942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.228942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.099936 (E_RNA) where: Base-Base interactions energy: -205.304 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.046 local terms energy: -92.749404 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 8.871 (S_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: 424 Temperature: 0.950000 Total energy: -268.631937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.631937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.371011 (E_RNA) where: Base-Base interactions energy: -180.403 where: short stacking energy: -80.786 Base-Backbone interact. energy: 0.045 local terms energy: -97.013172 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -268.816887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.816887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.146480 (E_RNA) where: Base-Base interactions energy: -197.719 where: short stacking energy: -79.599 Base-Backbone interact. energy: -0.000 local terms energy: -80.427353 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 9.330 (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: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -257.550466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.550466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.852280 (E_RNA) where: Base-Base interactions energy: -177.775 where: short stacking energy: -72.287 Base-Backbone interact. energy: 0.189 local terms energy: -89.266153 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -249.984170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.984170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.332545 (E_RNA) where: Base-Base interactions energy: -173.141 where: short stacking energy: -77.586 Base-Backbone interact. energy: -0.095 local terms energy: -87.096990 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 10.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -250.706248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.706248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.663347 (E_RNA) where: Base-Base interactions energy: -178.895 where: short stacking energy: -77.261 Base-Backbone interact. energy: -0.226 local terms energy: -82.542297 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 10.957 (S_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: 424 Temperature: 1.200000 Total energy: -244.447196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.447196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.334070 (E_RNA) where: Base-Base interactions energy: -186.476 where: short stacking energy: -76.397 Base-Backbone interact. energy: 0.974 local terms energy: -67.831902 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 8.887 (S_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: 424 Temperature: 1.250000 Total energy: -231.645276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.645276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.461611 (E_RNA) where: Base-Base interactions energy: -161.796 where: short stacking energy: -71.333 Base-Backbone interact. energy: 0.457 local terms energy: -79.123218 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -195.914394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.914394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.809806 (E_RNA) where: Base-Base interactions energy: -147.740 where: short stacking energy: -60.527 Base-Backbone interact. energy: -0.446 local terms energy: -61.624605 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 13.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -213.672761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.672761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.478915 (E_RNA) where: Base-Base interactions energy: -145.615 where: short stacking energy: -59.387 Base-Backbone interact. energy: -0.266 local terms energy: -77.598330 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 9.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -284.599635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.599635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.863975 (E_RNA) where: Base-Base interactions energy: -205.126 where: short stacking energy: -86.964 Base-Backbone interact. energy: -0.021 local terms energy: -88.716718 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 9.264 (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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -261.724131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.724131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.180677 (E_RNA) where: Base-Base interactions energy: -179.484 where: short stacking energy: -75.565 Base-Backbone interact. energy: -0.001 local terms energy: -91.695418 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 9.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -267.577533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.577533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.829944 (E_RNA) where: Base-Base interactions energy: -190.191 where: short stacking energy: -75.391 Base-Backbone interact. energy: -0.011 local terms energy: -87.627255 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -265.309308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.309308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.090971 (E_RNA) where: Base-Base interactions energy: -197.829 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.076 local terms energy: -76.185411 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 8.782 (S_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: 425 Temperature: 1.100000 Total energy: -246.314958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.314958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.740036 (E_RNA) where: Base-Base interactions energy: -174.658 where: short stacking energy: -73.046 Base-Backbone interact. energy: -0.076 local terms energy: -81.006572 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -243.964193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.964193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.713455 (E_RNA) where: Base-Base interactions energy: -176.956 where: short stacking energy: -77.550 Base-Backbone interact. energy: -0.001 local terms energy: -76.756650 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -238.894384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.894384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.903010 (E_RNA) where: Base-Base interactions energy: -167.508 where: short stacking energy: -70.141 Base-Backbone interact. energy: -0.020 local terms energy: -80.375612 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 9.009 (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: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -210.161723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.161723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.474063 (E_RNA) where: Base-Base interactions energy: -145.023 where: short stacking energy: -58.891 Base-Backbone interact. energy: -0.309 local terms energy: -74.141301 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -229.399073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.399073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.199718 (E_RNA) where: Base-Base interactions energy: -170.689 where: short stacking energy: -71.371 Base-Backbone interact. energy: 0.250 local terms energy: -69.760675 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 10.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -209.309238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.309238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.416992 (E_RNA) where: Base-Base interactions energy: -156.529 where: short stacking energy: -64.308 Base-Backbone interact. energy: -0.217 local terms energy: -61.670585 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -10.097 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -272.430775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.430775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.514463 (E_RNA) where: Base-Base interactions energy: -189.226 where: short stacking energy: -77.540 Base-Backbone interact. energy: -0.025 local terms energy: -92.262994 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 9.084 (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: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -286.764575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.764575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.179529 (E_RNA) where: Base-Base interactions energy: -205.654 where: short stacking energy: -86.869 Base-Backbone interact. energy: -0.045 local terms energy: -90.480630 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -278.394787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.394787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.210606 (E_RNA) where: Base-Base interactions energy: -203.896 where: short stacking energy: -82.310 Base-Backbone interact. energy: -0.016 local terms energy: -84.299352 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 9.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -258.089561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.089561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.768086 (E_RNA) where: Base-Base interactions energy: -188.148 where: short stacking energy: -81.715 Base-Backbone interact. energy: -0.039 local terms energy: -78.581781 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 8.679 (S_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: 426 Temperature: 1.100000 Total energy: -257.062299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.062299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.683081 (E_RNA) where: Base-Base interactions energy: -184.766 where: short stacking energy: -81.162 Base-Backbone interact. energy: 0.599 local terms energy: -82.515524 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -259.086237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.086237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.509981 (E_RNA) where: Base-Base interactions energy: -184.587 where: short stacking energy: -78.564 Base-Backbone interact. energy: -0.002 local terms energy: -82.921244 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -252.220614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.220614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.958798 (E_RNA) where: Base-Base interactions energy: -172.641 where: short stacking energy: -78.511 Base-Backbone interact. energy: -0.014 local terms energy: -90.304547 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 10.738 (S_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: 426 Temperature: 1.250000 Total energy: -238.139368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.139368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.646854 (E_RNA) where: Base-Base interactions energy: -174.668 where: short stacking energy: -63.144 Base-Backbone interact. energy: -0.007 local terms energy: -71.972177 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -223.960159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.960159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.048357 (E_RNA) where: Base-Base interactions energy: -158.575 where: short stacking energy: -59.254 Base-Backbone interact. energy: -0.016 local terms energy: -76.457499 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -211.921261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.921261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.514063 (E_RNA) where: Base-Base interactions energy: -141.105 where: short stacking energy: -66.104 Base-Backbone interact. energy: -0.008 local terms energy: -79.401103 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -268.295213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.295213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.383895 (E_RNA) where: Base-Base interactions energy: -187.409 where: short stacking energy: -78.148 Base-Backbone interact. energy: -0.052 local terms energy: -89.922640 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 9.089 (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: 427 Temperature: 0.950000 Total energy: -285.900376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.900376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.842450 (E_RNA) where: Base-Base interactions energy: -205.767 where: short stacking energy: -88.567 Base-Backbone interact. energy: -0.172 local terms energy: -89.903572 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 9.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -281.814136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.814136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.692286 (E_RNA) where: Base-Base interactions energy: -206.283 where: short stacking energy: -86.218 Base-Backbone interact. energy: -0.009 local terms energy: -84.400369 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 8.878 (S_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: 427 Temperature: 1.050000 Total energy: -267.194144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.194144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.117441 (E_RNA) where: Base-Base interactions energy: -198.692 where: short stacking energy: -82.563 Base-Backbone interact. energy: -0.280 local terms energy: -78.145166 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 9.923 (S_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: 427 Temperature: 1.100000 Total energy: -252.179546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.179546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.189304 (E_RNA) where: Base-Base interactions energy: -175.608 where: short stacking energy: -78.589 Base-Backbone interact. energy: -0.002 local terms energy: -85.580161 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 9.010 (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: 427 Temperature: 1.150000 Total energy: -248.618717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.618717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.351977 (E_RNA) where: Base-Base interactions energy: -176.660 where: short stacking energy: -74.635 Base-Backbone interact. energy: -0.005 local terms energy: -81.687108 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 9.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -245.930437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.930437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.760942 (E_RNA) where: Base-Base interactions energy: -176.685 where: short stacking energy: -81.596 Base-Backbone interact. energy: -0.004 local terms energy: -79.072499 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 9.831 (S_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: 427 Temperature: 1.250000 Total energy: -244.967446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.967446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.552630 (E_RNA) where: Base-Base interactions energy: -171.441 where: short stacking energy: -72.357 Base-Backbone interact. energy: -0.106 local terms energy: -83.005563 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 9.585 (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: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -188.864181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.864181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.418233 (E_RNA) where: Base-Base interactions energy: -143.116 where: short stacking energy: -59.157 Base-Backbone interact. energy: -0.201 local terms energy: -51.100329 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -9.847 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -198.166102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.166102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.963166 (E_RNA) where: Base-Base interactions energy: -151.926 where: short stacking energy: -62.460 Base-Backbone interact. energy: 0.536 local terms energy: -54.572934 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -6.610 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -282.632514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.632514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.155643 (E_RNA) where: Base-Base interactions energy: -206.882 where: short stacking energy: -87.664 Base-Backbone interact. energy: -0.034 local terms energy: -85.239082 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -268.086287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.086287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.092314 (E_RNA) where: Base-Base interactions energy: -185.211 where: short stacking energy: -74.417 Base-Backbone interact. energy: -0.004 local terms energy: -92.877816 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 10.006 (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: 428 Temperature: 1.000000 Total energy: -260.054674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.054674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.875973 (E_RNA) where: Base-Base interactions energy: -183.599 where: short stacking energy: -77.606 Base-Backbone interact. energy: -0.157 local terms energy: -87.120169 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 10.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -272.045361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.045361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.137989 (E_RNA) where: Base-Base interactions energy: -197.058 where: short stacking energy: -79.712 Base-Backbone interact. energy: -0.004 local terms energy: -85.076720 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 10.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -258.791704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.791704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.311927 (E_RNA) where: Base-Base interactions energy: -189.094 where: short stacking energy: -78.051 Base-Backbone interact. energy: -0.077 local terms energy: -78.140585 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 8.520 (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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -247.585192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.585192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.755918 (E_RNA) where: Base-Base interactions energy: -172.496 where: short stacking energy: -72.640 Base-Backbone interact. energy: -1.127 local terms energy: -85.133428 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 11.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -245.166596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.166596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.091908 (E_RNA) where: Base-Base interactions energy: -177.407 where: short stacking energy: -82.375 Base-Backbone interact. energy: -0.001 local terms energy: -76.683864 where: bonds (distance) C4'-P energy: -8.717 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -238.705063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.705063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.676440 (E_RNA) where: Base-Base interactions energy: -175.372 where: short stacking energy: -77.752 Base-Backbone interact. energy: -0.005 local terms energy: -74.298670 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 10.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -216.341495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.341495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.818150 (E_RNA) where: Base-Base interactions energy: -154.877 where: short stacking energy: -63.930 Base-Backbone interact. energy: -0.005 local terms energy: -71.936046 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 10.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -215.096055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.096055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.966279 (E_RNA) where: Base-Base interactions energy: -148.953 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.095 local terms energy: -76.918116 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 10.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -284.512252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.512252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.166633 (E_RNA) where: Base-Base interactions energy: -214.544 where: short stacking energy: -93.694 Base-Backbone interact. energy: -0.592 local terms energy: -79.031097 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 9.654 (S_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: 429 Temperature: 0.950000 Total energy: -284.708298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.708298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.574583 (E_RNA) where: Base-Base interactions energy: -202.044 where: short stacking energy: -80.055 Base-Backbone interact. energy: -0.317 local terms energy: -92.213479 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 9.866 (S_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: 429 Temperature: 1.000000 Total energy: -259.507243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.507243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.994283 (E_RNA) where: Base-Base interactions energy: -181.825 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.005 local terms energy: -87.164296 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -266.604542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.604542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.773669 (E_RNA) where: Base-Base interactions energy: -191.934 where: short stacking energy: -82.157 Base-Backbone interact. energy: -0.002 local terms energy: -82.838309 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 8.169 (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: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -264.839386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.839386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.622242 (E_RNA) where: Base-Base interactions energy: -192.776 where: short stacking energy: -82.691 Base-Backbone interact. energy: -0.023 local terms energy: -81.823383 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 9.783 (S_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: 429 Temperature: 1.150000 Total energy: -233.291454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.291454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.478351 (E_RNA) where: Base-Base interactions energy: -167.554 where: short stacking energy: -71.130 Base-Backbone interact. energy: -0.154 local terms energy: -74.770912 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 9.187 (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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -231.499484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.499484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.052448 (E_RNA) where: Base-Base interactions energy: -168.232 where: short stacking energy: -71.721 Base-Backbone interact. energy: 0.064 local terms energy: -70.885092 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -10.124 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 7.553 (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: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -246.182805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.182805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.823350 (E_RNA) where: Base-Base interactions energy: -176.030 where: short stacking energy: -75.417 Base-Backbone interact. energy: -0.041 local terms energy: -79.752135 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -231.674182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.674182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.023900 (E_RNA) where: Base-Base interactions energy: -173.585 where: short stacking energy: -70.543 Base-Backbone interact. energy: 0.161 local terms energy: -67.600579 where: bonds (distance) C4'-P energy: -7.872 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 9.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -222.099212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.099212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.362243 (E_RNA) where: Base-Base interactions energy: -162.086 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.079 local terms energy: -68.197988 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -10.714 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -284.722501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.722501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.912848 (E_RNA) where: Base-Base interactions energy: -209.032 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.013 local terms energy: -86.868155 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 11.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -282.054545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.054545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.295530 (E_RNA) where: Base-Base interactions energy: -209.539 where: short stacking energy: -85.886 Base-Backbone interact. energy: -0.220 local terms energy: -82.536555 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 10.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -279.287313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.287313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.271864 (E_RNA) where: Base-Base interactions energy: -198.931 where: short stacking energy: -85.764 Base-Backbone interact. energy: -0.087 local terms energy: -90.253924 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 9.985 (S_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: 430 Temperature: 1.050000 Total energy: -262.317727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.317727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.870848 (E_RNA) where: Base-Base interactions energy: -188.503 where: short stacking energy: -78.627 Base-Backbone interact. energy: 0.082 local terms energy: -82.450027 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -254.051989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.051989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.478371 (E_RNA) where: Base-Base interactions energy: -178.847 where: short stacking energy: -74.585 Base-Backbone interact. energy: -0.096 local terms energy: -84.534963 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -252.780935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.780935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.590316 (E_RNA) where: Base-Base interactions energy: -187.183 where: short stacking energy: -71.193 Base-Backbone interact. energy: -0.045 local terms energy: -76.362631 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -246.993933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.993933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.894052 (E_RNA) where: Base-Base interactions energy: -172.987 where: short stacking energy: -70.487 Base-Backbone interact. energy: -0.002 local terms energy: -83.905659 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -229.949864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.949864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.561497 (E_RNA) where: Base-Base interactions energy: -164.638 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.144 local terms energy: -74.779387 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -205.931993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.931993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.645045 (E_RNA) where: Base-Base interactions energy: -145.359 where: short stacking energy: -66.684 Base-Backbone interact. energy: -0.144 local terms energy: -70.142095 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -222.013761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.013761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.616466 (E_RNA) where: Base-Base interactions energy: -162.228 where: short stacking energy: -67.038 Base-Backbone interact. energy: -0.079 local terms energy: -68.309894 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 8.603 (S_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: 431 Temperature: 0.900000 Total energy: -285.980405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.980405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.858710 (E_RNA) where: Base-Base interactions energy: -205.257 where: short stacking energy: -91.288 Base-Backbone interact. energy: -0.002 local terms energy: -89.598847 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -275.868949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.868949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.720547 (E_RNA) where: Base-Base interactions energy: -202.819 where: short stacking energy: -81.683 Base-Backbone interact. energy: -0.079 local terms energy: -82.822123 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 9.852 (S_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: 431 Temperature: 1.000000 Total energy: -264.779798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.779798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.163142 (E_RNA) where: Base-Base interactions energy: -186.058 where: short stacking energy: -81.614 Base-Backbone interact. energy: -0.001 local terms energy: -88.104255 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -280.666031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.666031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.013867 (E_RNA) where: Base-Base interactions energy: -209.950 where: short stacking energy: -83.715 Base-Backbone interact. energy: -0.002 local terms energy: -79.062490 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -253.281902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.281902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.073178 (E_RNA) where: Base-Base interactions energy: -189.740 where: short stacking energy: -79.021 Base-Backbone interact. energy: -0.049 local terms energy: -73.284343 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -250.947479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.947479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.642673 (E_RNA) where: Base-Base interactions energy: -187.665 where: short stacking energy: -82.117 Base-Backbone interact. energy: -0.002 local terms energy: -72.976017 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 9.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -235.207709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.207709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.614532 (E_RNA) where: Base-Base interactions energy: -165.694 where: short stacking energy: -66.470 Base-Backbone interact. energy: -0.252 local terms energy: -78.668820 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 9.407 (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: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -209.952182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.952182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.768439 (E_RNA) where: Base-Base interactions energy: -141.564 where: short stacking energy: -64.797 Base-Backbone interact. energy: -0.163 local terms energy: -78.041680 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 9.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -245.803633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.803633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.776931 (E_RNA) where: Base-Base interactions energy: -172.326 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.010 local terms energy: -82.440105 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -219.679779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.679779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.336674 (E_RNA) where: Base-Base interactions energy: -159.146 where: short stacking energy: -72.311 Base-Backbone interact. energy: -0.235 local terms energy: -72.956347 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 12.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -289.037726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.037726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.682517 (E_RNA) where: Base-Base interactions energy: -210.631 where: short stacking energy: -88.203 Base-Backbone interact. energy: -0.228 local terms energy: -87.823513 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 9.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -282.039825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.039825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.436290 (E_RNA) where: Base-Base interactions energy: -208.105 where: short stacking energy: -82.876 Base-Backbone interact. energy: -0.185 local terms energy: -83.145581 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -280.740837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.740837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.516232 (E_RNA) where: Base-Base interactions energy: -212.101 where: short stacking energy: -90.217 Base-Backbone interact. energy: -0.030 local terms energy: -79.385711 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 10.775 (S_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: 432 Temperature: 1.050000 Total energy: -264.916289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.916289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.814891 (E_RNA) where: Base-Base interactions energy: -182.720 where: short stacking energy: -77.044 Base-Backbone interact. energy: -0.212 local terms energy: -91.883483 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 9.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -254.484287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.484287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.774567 (E_RNA) where: Base-Base interactions energy: -185.694 where: short stacking energy: -84.453 Base-Backbone interact. energy: 3.255 local terms energy: -82.335569 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -11.194 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 10.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -247.059166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.059166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.928341 (E_RNA) where: Base-Base interactions energy: -175.802 where: short stacking energy: -72.515 Base-Backbone interact. energy: -0.002 local terms energy: -81.124463 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -243.658641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.658641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.458148 (E_RNA) where: Base-Base interactions energy: -161.964 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.001 local terms energy: -89.493048 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -222.251104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.251104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.235465 (E_RNA) where: Base-Base interactions energy: -158.458 where: short stacking energy: -63.958 Base-Backbone interact. energy: 0.934 local terms energy: -74.711245 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -9.530 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 9.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -218.577246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.577246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.131877 (E_RNA) where: Base-Base interactions energy: -150.213 where: short stacking energy: -69.999 Base-Backbone interact. energy: -0.124 local terms energy: -78.794830 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 10.555 (S_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: 432 Temperature: 1.350000 Total energy: -220.980179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.980179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.900001 (E_RNA) where: Base-Base interactions energy: -162.667 where: short stacking energy: -56.341 Base-Backbone interact. energy: -0.580 local terms energy: -65.652243 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -10.374 flat angles C4'-P-C4' energy: -9.868 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -288.453015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.453015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.340857 (E_RNA) where: Base-Base interactions energy: -204.464 where: short stacking energy: -84.037 Base-Backbone interact. energy: -0.013 local terms energy: -94.863864 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 10.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -284.639205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.330316 (E_RNA) where: Base-Base interactions energy: -197.452 where: short stacking energy: -81.286 Base-Backbone interact. energy: -0.067 local terms energy: -96.811548 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -279.487416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.487416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.780988 (E_RNA) where: Base-Base interactions energy: -203.503 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.012 local terms energy: -85.265788 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -255.531599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.531599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.655890 (E_RNA) where: Base-Base interactions energy: -182.971 where: short stacking energy: -79.508 Base-Backbone interact. energy: 0.231 local terms energy: -81.916019 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 9.124 (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: 433 Temperature: 1.100000 Total energy: -251.810210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.810210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.618261 (E_RNA) where: Base-Base interactions energy: -177.953 where: short stacking energy: -79.332 Base-Backbone interact. energy: -0.087 local terms energy: -82.577744 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. 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: -253.025911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.025911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.204442 (E_RNA) where: Base-Base interactions energy: -185.283 where: short stacking energy: -76.646 Base-Backbone interact. energy: -0.005 local terms energy: -77.916500 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 10.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -247.588629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.588629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.389504 (E_RNA) where: Base-Base interactions energy: -172.104 where: short stacking energy: -82.701 Base-Backbone interact. energy: -0.000 local terms energy: -83.285121 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -234.555063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.555063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.591303 (E_RNA) where: Base-Base interactions energy: -170.052 where: short stacking energy: -71.297 Base-Backbone interact. energy: -0.045 local terms energy: -73.494130 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -237.362390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.362390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.140632 (E_RNA) where: Base-Base interactions energy: -167.404 where: short stacking energy: -65.940 Base-Backbone interact. energy: 2.041 local terms energy: -81.777290 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 9.778 (S_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: 433 Temperature: 1.350000 Total energy: -232.870642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.870642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.299372 (E_RNA) where: Base-Base interactions energy: -167.775 where: short stacking energy: -74.403 Base-Backbone interact. energy: -0.005 local terms energy: -74.519373 where: bonds (distance) C4'-P energy: -7.520 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -287.369147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.369147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.074901 (E_RNA) where: Base-Base interactions energy: -213.003 where: short stacking energy: -90.772 Base-Backbone interact. energy: -0.016 local terms energy: -84.055461 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 9.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -284.569420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.569420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.378401 (E_RNA) where: Base-Base interactions energy: -206.299 where: short stacking energy: -85.279 Base-Backbone interact. energy: -0.076 local terms energy: -87.002844 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -276.713212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.713212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.781019 (E_RNA) where: Base-Base interactions energy: -200.231 where: short stacking energy: -77.006 Base-Backbone interact. energy: -0.004 local terms energy: -85.546074 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 9.068 (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: 434 Temperature: 1.050000 Total energy: -263.318479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.318479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.308567 (E_RNA) where: Base-Base interactions energy: -193.922 where: short stacking energy: -82.148 Base-Backbone interact. energy: -0.018 local terms energy: -77.367984 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -252.130758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.130758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.821080 (E_RNA) where: Base-Base interactions energy: -180.902 where: short stacking energy: -74.922 Base-Backbone interact. energy: -0.042 local terms energy: -80.876426 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 9.690 (S_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: 434 Temperature: 1.150000 Total energy: -247.432966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.432966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.592940 (E_RNA) where: Base-Base interactions energy: -188.918 where: short stacking energy: -75.078 Base-Backbone interact. energy: -0.003 local terms energy: -67.671361 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 9.160 (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: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -244.913272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.913272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.650407 (E_RNA) where: Base-Base interactions energy: -180.834 where: short stacking energy: -73.338 Base-Backbone interact. energy: -0.404 local terms energy: -74.412012 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 10.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -234.645960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.645960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.290562 (E_RNA) where: Base-Base interactions energy: -162.925 where: short stacking energy: -68.872 Base-Backbone interact. energy: -0.135 local terms energy: -81.231029 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 9.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -236.708139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.708139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.376218 (E_RNA) where: Base-Base interactions energy: -174.150 where: short stacking energy: -65.928 Base-Backbone interact. energy: -0.004 local terms energy: -72.221548 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 9.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -226.343650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.343650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.359980 (E_RNA) where: Base-Base interactions energy: -164.249 where: short stacking energy: -60.391 Base-Backbone interact. energy: -0.271 local terms energy: -71.839486 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -10.776 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 10.016 (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: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -283.882397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.882397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570772 (E_RNA) where: Base-Base interactions energy: -205.798 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.056 local terms energy: -87.717035 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 9.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -286.462940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.462940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.707918 (E_RNA) where: Base-Base interactions energy: -208.916 where: short stacking energy: -84.109 Base-Backbone interact. energy: -0.022 local terms energy: -86.770172 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -278.910306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.910306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.765862 (E_RNA) where: Base-Base interactions energy: -201.939 where: short stacking energy: -85.960 Base-Backbone interact. energy: -0.318 local terms energy: -86.508667 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -260.891645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.891645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.284927 (E_RNA) where: Base-Base interactions energy: -178.638 where: short stacking energy: -79.351 Base-Backbone interact. energy: -0.354 local terms energy: -91.293285 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -252.229094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.229094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.397344 (E_RNA) where: Base-Base interactions energy: -178.229 where: short stacking energy: -78.090 Base-Backbone interact. energy: -0.101 local terms energy: -85.067013 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -252.040657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.040657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.302640 (E_RNA) where: Base-Base interactions energy: -175.499 where: short stacking energy: -71.275 Base-Backbone interact. energy: -0.077 local terms energy: -86.726726 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 10.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -248.573113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.573113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.505916 (E_RNA) where: Base-Base interactions energy: -191.731 where: short stacking energy: -74.588 Base-Backbone interact. energy: -0.038 local terms energy: -66.736350 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -8.897 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -251.015498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.015498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.313018 (E_RNA) where: Base-Base interactions energy: -176.848 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.000 local terms energy: -83.465312 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 9.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -219.869018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.869018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.044263 (E_RNA) where: Base-Base interactions energy: -148.208 where: short stacking energy: -65.357 Base-Backbone interact. energy: -0.093 local terms energy: -80.743233 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 9.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -227.826810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.826810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.420174 (E_RNA) where: Base-Base interactions energy: -158.136 where: short stacking energy: -67.097 Base-Backbone interact. energy: -0.038 local terms energy: -81.246417 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 11.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -283.612181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.612181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.160968 (E_RNA) where: Base-Base interactions energy: -203.759 where: short stacking energy: -84.042 Base-Backbone interact. energy: -0.014 local terms energy: -89.387786 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -283.678300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.678300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.217705 (E_RNA) where: Base-Base interactions energy: -211.253 where: short stacking energy: -79.031 Base-Backbone interact. energy: 0.188 local terms energy: -82.152670 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -274.009086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.009086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.553696 (E_RNA) where: Base-Base interactions energy: -198.922 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.917 local terms energy: -83.714808 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 9.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -269.188972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.188972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.813972 (E_RNA) where: Base-Base interactions energy: -188.543 where: short stacking energy: -76.127 Base-Backbone interact. energy: -0.014 local terms energy: -89.257545 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -252.729142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.729142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.716264 (E_RNA) where: Base-Base interactions energy: -178.391 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.002 local terms energy: -84.323209 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 9.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -254.507355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.507355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.926247 (E_RNA) where: Base-Base interactions energy: -191.100 where: short stacking energy: -79.893 Base-Backbone interact. energy: -0.004 local terms energy: -72.822046 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -248.814839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.814839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.151647 (E_RNA) where: Base-Base interactions energy: -172.586 where: short stacking energy: -72.890 Base-Backbone interact. energy: -0.036 local terms energy: -85.530202 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -254.703029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.703029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.183846 (E_RNA) where: Base-Base interactions energy: -170.405 where: short stacking energy: -77.753 Base-Backbone interact. energy: -0.592 local terms energy: -92.187548 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -230.234427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.234427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.948047 (E_RNA) where: Base-Base interactions energy: -161.167 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.128 local terms energy: -79.652382 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 10.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -201.398125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.398125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.265540 (E_RNA) where: Base-Base interactions energy: -143.487 where: short stacking energy: -60.887 Base-Backbone interact. energy: -0.107 local terms energy: -70.671791 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 12.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -280.954408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.954408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.586504 (E_RNA) where: Base-Base interactions energy: -202.626 where: short stacking energy: -81.912 Base-Backbone interact. energy: -0.304 local terms energy: -86.656675 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -277.658817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.658817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.527998 (E_RNA) where: Base-Base interactions energy: -205.061 where: short stacking energy: -85.310 Base-Backbone interact. energy: 0.516 local terms energy: -81.983722 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 8.869 (S_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: 437 Temperature: 1.000000 Total energy: -277.949795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.949795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.909738 (E_RNA) where: Base-Base interactions energy: -204.148 where: short stacking energy: -84.137 Base-Backbone interact. energy: -0.024 local terms energy: -82.738415 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. 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: -270.088573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.088573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.066252 (E_RNA) where: Base-Base interactions energy: -196.856 where: short stacking energy: -78.837 Base-Backbone interact. energy: -0.312 local terms energy: -81.897482 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 8.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -255.670478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.670478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.375540 (E_RNA) where: Base-Base interactions energy: -180.195 where: short stacking energy: -75.940 Base-Backbone interact. energy: -0.004 local terms energy: -85.176868 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 9.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -246.257480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.257480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.110987 (E_RNA) where: Base-Base interactions energy: -179.470 where: short stacking energy: -72.046 Base-Backbone interact. energy: -0.000 local terms energy: -76.640109 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -248.847737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.847737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.837966 (E_RNA) where: Base-Base interactions energy: -168.681 where: short stacking energy: -71.170 Base-Backbone interact. energy: -0.001 local terms energy: -89.156283 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -233.794955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.794955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.616347 (E_RNA) where: Base-Base interactions energy: -165.934 where: short stacking energy: -66.089 Base-Backbone interact. energy: -0.017 local terms energy: -77.665638 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -221.920873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.920873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.766947 (E_RNA) where: Base-Base interactions energy: -159.751 where: short stacking energy: -67.451 Base-Backbone interact. energy: -0.433 local terms energy: -72.583083 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 10.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -220.291752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.291752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.402078 (E_RNA) where: Base-Base interactions energy: -157.669 where: short stacking energy: -56.006 Base-Backbone interact. energy: 0.583 local terms energy: -73.316218 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -288.537157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.537157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.787684 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -85.423 Base-Backbone interact. energy: -0.003 local terms energy: -89.561789 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 9.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -282.380704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.380704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.922759 (E_RNA) where: Base-Base interactions energy: -209.038 where: short stacking energy: -86.675 Base-Backbone interact. energy: -0.368 local terms energy: -82.516355 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 9.542 (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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -265.905091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.905091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.458682 (E_RNA) where: Base-Base interactions energy: -192.781 where: short stacking energy: -80.893 Base-Backbone interact. energy: -0.000 local terms energy: -82.677359 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 9.554 (S_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: 438 Temperature: 1.050000 Total energy: -267.179479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.179479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.721421 (E_RNA) where: Base-Base interactions energy: -197.669 where: short stacking energy: -80.035 Base-Backbone interact. energy: -0.113 local terms energy: -79.940048 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 10.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -243.621604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.621604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.519789 (E_RNA) where: Base-Base interactions energy: -182.389 where: short stacking energy: -70.589 Base-Backbone interact. energy: -0.254 local terms energy: -70.876684 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -235.741118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.741118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.256891 (E_RNA) where: Base-Base interactions energy: -175.613 where: short stacking energy: -67.892 Base-Backbone interact. energy: -0.222 local terms energy: -69.422098 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -239.909004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.909004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.855002 (E_RNA) where: Base-Base interactions energy: -171.295 where: short stacking energy: -72.193 Base-Backbone interact. energy: -0.009 local terms energy: -78.550095 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -229.647964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.647964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.728295 (E_RNA) where: Base-Base interactions energy: -165.087 where: short stacking energy: -67.926 Base-Backbone interact. energy: -0.007 local terms energy: -75.635259 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -10.602 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 11.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -225.003134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.003134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.438070 (E_RNA) where: Base-Base interactions energy: -159.880 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.165 local terms energy: -74.392992 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -225.738184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.738184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.542841 (E_RNA) where: Base-Base interactions energy: -167.584 where: short stacking energy: -78.954 Base-Backbone interact. energy: -0.013 local terms energy: -67.946015 where: bonds (distance) C4'-P energy: -7.060 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 9.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -287.847132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.847132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.854660 (E_RNA) where: Base-Base interactions energy: -208.039 where: short stacking energy: -88.631 Base-Backbone interact. energy: -0.036 local terms energy: -88.779613 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 9.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -277.743648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.743648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.634721 (E_RNA) where: Base-Base interactions energy: -207.213 where: short stacking energy: -87.947 Base-Backbone interact. energy: -0.001 local terms energy: -79.421187 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -277.585233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.585233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.327849 (E_RNA) where: Base-Base interactions energy: -204.811 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.007 local terms energy: -82.510506 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 9.743 (S_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: 439 Temperature: 1.050000 Total energy: -268.488405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.488405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.187830 (E_RNA) where: Base-Base interactions energy: -199.549 where: short stacking energy: -80.868 Base-Backbone interact. energy: -0.083 local terms energy: -79.556050 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 10.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -259.523524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.523524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.316555 (E_RNA) where: Base-Base interactions energy: -174.729 where: short stacking energy: -75.873 Base-Backbone interact. energy: -0.005 local terms energy: -94.582682 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -246.235385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.235385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.462010 (E_RNA) where: Base-Base interactions energy: -168.465 where: short stacking energy: -81.218 Base-Backbone interact. energy: -0.002 local terms energy: -85.994911 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 8.227 (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: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -237.325226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.325226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.135294 (E_RNA) where: Base-Base interactions energy: -167.015 where: short stacking energy: -65.725 Base-Backbone interact. energy: -0.160 local terms energy: -79.960295 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -217.860681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.860681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.674692 (E_RNA) where: Base-Base interactions energy: -146.631 where: short stacking energy: -66.094 Base-Backbone interact. energy: -0.065 local terms energy: -79.978636 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 8.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -213.008877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.008877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.140544 (E_RNA) where: Base-Base interactions energy: -147.192 where: short stacking energy: -60.358 Base-Backbone interact. energy: -0.013 local terms energy: -75.935808 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 10.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -230.471168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.471168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.753495 (E_RNA) where: Base-Base interactions energy: -166.175 where: short stacking energy: -74.525 Base-Backbone interact. energy: -0.002 local terms energy: -75.576614 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 11.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -283.832881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.832881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.321498 (E_RNA) where: Base-Base interactions energy: -203.935 where: short stacking energy: -82.012 Base-Backbone interact. energy: -0.041 local terms energy: -89.346180 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -279.552103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.552103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.162584 (E_RNA) where: Base-Base interactions energy: -207.417 where: short stacking energy: -86.990 Base-Backbone interact. energy: -0.028 local terms energy: -81.718000 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -277.552039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.552039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.055649 (E_RNA) where: Base-Base interactions energy: -206.520 where: short stacking energy: -82.285 Base-Backbone interact. energy: -0.024 local terms energy: -81.511669 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -274.471590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.471590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.601548 (E_RNA) where: Base-Base interactions energy: -203.411 where: short stacking energy: -86.147 Base-Backbone interact. energy: -0.006 local terms energy: -81.184536 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 10.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -248.178816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.178816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.929426 (E_RNA) where: Base-Base interactions energy: -174.051 where: short stacking energy: -73.723 Base-Backbone interact. energy: -0.030 local terms energy: -81.847755 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -245.003209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.003209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.651016 (E_RNA) where: Base-Base interactions energy: -178.403 where: short stacking energy: -79.867 Base-Backbone interact. energy: -0.005 local terms energy: -77.243439 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -10.963 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 10.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -246.418349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.418349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.408859 (E_RNA) where: Base-Base interactions energy: -171.244 where: short stacking energy: -75.442 Base-Backbone interact. energy: -0.000 local terms energy: -85.164800 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -235.403884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.403884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.608709 (E_RNA) where: Base-Base interactions energy: -170.901 where: short stacking energy: -68.779 Base-Backbone interact. energy: -0.006 local terms energy: -73.702404 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 9.205 (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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -229.555802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.555802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.494707 (E_RNA) where: Base-Base interactions energy: -168.460 where: short stacking energy: -70.463 Base-Backbone interact. energy: -0.027 local terms energy: -69.007674 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -209.695680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.695680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.876355 (E_RNA) where: Base-Base interactions energy: -150.691 where: short stacking energy: -78.274 Base-Backbone interact. energy: -0.229 local terms energy: -68.955962 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 10.181 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -282.538737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.538737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.627742 (E_RNA) where: Base-Base interactions energy: -201.939 where: short stacking energy: -79.254 Base-Backbone interact. energy: -0.017 local terms energy: -88.672105 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 8.089 (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: 441 Temperature: 0.950000 Total energy: -267.033352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.033352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.213799 (E_RNA) where: Base-Base interactions energy: -189.330 where: short stacking energy: -83.649 Base-Backbone interact. energy: -0.008 local terms energy: -87.875529 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 10.180 (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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -275.602678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.602678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.643521 (E_RNA) where: Base-Base interactions energy: -200.850 where: short stacking energy: -84.571 Base-Backbone interact. energy: -0.117 local terms energy: -83.676197 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 9.041 (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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -253.020047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.020047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.115628 (E_RNA) where: Base-Base interactions energy: -180.413 where: short stacking energy: -78.583 Base-Backbone interact. energy: -0.049 local terms energy: -82.653590 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 10.096 (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: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -255.042605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.042605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.493608 (E_RNA) where: Base-Base interactions energy: -172.228 where: short stacking energy: -71.806 Base-Backbone interact. energy: -0.063 local terms energy: -91.202040 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -253.571379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.571379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.403147 (E_RNA) where: Base-Base interactions energy: -175.836 where: short stacking energy: -70.138 Base-Backbone interact. energy: -0.057 local terms energy: -88.510990 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 10.832 (S_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: 441 Temperature: 1.200000 Total energy: -265.268071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.268071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.718743 (E_RNA) where: Base-Base interactions energy: -194.035 where: short stacking energy: -75.296 Base-Backbone interact. energy: -0.004 local terms energy: -80.680409 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -239.106710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.106710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.512757 (E_RNA) where: Base-Base interactions energy: -175.731 where: short stacking energy: -74.958 Base-Backbone interact. energy: -0.002 local terms energy: -71.779894 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -9.445 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -237.465308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.465308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.369737 (E_RNA) where: Base-Base interactions energy: -167.658 where: short stacking energy: -67.928 Base-Backbone interact. energy: -0.126 local terms energy: -79.585651 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -212.497450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.497450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.696960 (E_RNA) where: Base-Base interactions energy: -150.444 where: short stacking energy: -67.630 Base-Backbone interact. energy: -0.140 local terms energy: -72.112952 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -284.591803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.591803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.881615 (E_RNA) where: Base-Base interactions energy: -211.643 where: short stacking energy: -84.252 Base-Backbone interact. energy: 0.110 local terms energy: -82.348153 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -268.605543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.605543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.137285 (E_RNA) where: Base-Base interactions energy: -188.789 where: short stacking energy: -86.365 Base-Backbone interact. energy: -0.202 local terms energy: -88.146012 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -279.470170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.470170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.528789 (E_RNA) where: Base-Base interactions energy: -206.109 where: short stacking energy: -88.705 Base-Backbone interact. energy: -0.769 local terms energy: -82.651112 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 10.059 (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: 442 Temperature: 1.050000 Total energy: -261.265791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.265791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.113399 (E_RNA) where: Base-Base interactions energy: -185.065 where: short stacking energy: -82.103 Base-Backbone interact. energy: -0.001 local terms energy: -85.047497 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 8.848 (S_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: 442 Temperature: 1.100000 Total energy: -253.456473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.456473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.064467 (E_RNA) where: Base-Base interactions energy: -177.092 where: short stacking energy: -70.131 Base-Backbone interact. energy: -0.180 local terms energy: -84.793095 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -250.532812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.532812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.918928 (E_RNA) where: Base-Base interactions energy: -174.080 where: short stacking energy: -83.727 Base-Backbone interact. energy: -0.054 local terms energy: -85.784883 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 9.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -232.195917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.195917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.085937 (E_RNA) where: Base-Base interactions energy: -161.443 where: short stacking energy: -66.184 Base-Backbone interact. energy: -0.001 local terms energy: -80.641898 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 9.890 (S_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: 442 Temperature: 1.250000 Total energy: -244.483690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.483690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.320343 (E_RNA) where: Base-Base interactions energy: -187.072 where: short stacking energy: -70.585 Base-Backbone interact. energy: -0.042 local terms energy: -68.206097 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -7.788 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 10.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -229.491064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.491064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.506994 (E_RNA) where: Base-Base interactions energy: -161.975 where: short stacking energy: -77.233 Base-Backbone interact. energy: -0.065 local terms energy: -77.466990 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 10.016 (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: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -245.251134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.251134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.058644 (E_RNA) where: Base-Base interactions energy: -173.117 where: short stacking energy: -71.635 Base-Backbone interact. energy: -0.017 local terms energy: -81.924712 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -283.198793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.198793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.741888 (E_RNA) where: Base-Base interactions energy: -203.721 where: short stacking energy: -84.275 Base-Backbone interact. energy: -0.866 local terms energy: -88.154779 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -277.601313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.601313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.827616 (E_RNA) where: Base-Base interactions energy: -208.766 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.011 local terms energy: -79.050295 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 10.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -262.866495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.866495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.026361 (E_RNA) where: Base-Base interactions energy: -186.513 where: short stacking energy: -76.328 Base-Backbone interact. energy: 0.581 local terms energy: -86.093978 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -256.440336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.440336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.088127 (E_RNA) where: Base-Base interactions energy: -181.757 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.193 local terms energy: -84.138076 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 9.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -253.006260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.006260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.516786 (E_RNA) where: Base-Base interactions energy: -179.369 where: short stacking energy: -84.453 Base-Backbone interact. energy: -0.001 local terms energy: -82.146361 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -267.333812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.333812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.457181 (E_RNA) where: Base-Base interactions energy: -200.470 where: short stacking energy: -76.956 Base-Backbone interact. energy: -0.037 local terms energy: -75.949475 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -250.593660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.593660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.960444 (E_RNA) where: Base-Base interactions energy: -179.645 where: short stacking energy: -79.650 Base-Backbone interact. energy: -0.019 local terms energy: -79.296981 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -230.893216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.893216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.816112 (E_RNA) where: Base-Base interactions energy: -170.136 where: short stacking energy: -69.492 Base-Backbone interact. energy: -0.200 local terms energy: -70.480216 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 9.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -218.517496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.517496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.344680 (E_RNA) where: Base-Base interactions energy: -165.189 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.337 local terms energy: -62.818613 where: bonds (distance) C4'-P energy: -8.518 bonds (distance) P-C4' energy: -7.964 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -235.147753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.147753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.296942 (E_RNA) where: Base-Base interactions energy: -169.865 where: short stacking energy: -74.339 Base-Backbone interact. energy: -0.004 local terms energy: -75.427448 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 10.149 (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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -289.291977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.291977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.588498 (E_RNA) where: Base-Base interactions energy: -210.437 where: short stacking energy: -89.498 Base-Backbone interact. energy: -0.170 local terms energy: -88.981898 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -279.309763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.309763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.658975 (E_RNA) where: Base-Base interactions energy: -209.167 where: short stacking energy: -81.595 Base-Backbone interact. energy: -0.002 local terms energy: -79.489837 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -258.082054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.082054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.570346 (E_RNA) where: Base-Base interactions energy: -183.779 where: short stacking energy: -79.177 Base-Backbone interact. energy: 1.648 local terms energy: -85.439664 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -253.993906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.993906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.550527 (E_RNA) where: Base-Base interactions energy: -179.448 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.001 local terms energy: -84.101150 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -257.112903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.112903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.854941 (E_RNA) where: Base-Base interactions energy: -177.741 where: short stacking energy: -72.729 Base-Backbone interact. energy: -0.002 local terms energy: -89.112277 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -246.856859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.856859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.360798 (E_RNA) where: Base-Base interactions energy: -168.538 where: short stacking energy: -70.313 Base-Backbone interact. energy: -0.001 local terms energy: -86.821860 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -235.711715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.711715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.380779 (E_RNA) where: Base-Base interactions energy: -166.386 where: short stacking energy: -63.721 Base-Backbone interact. energy: -0.044 local terms energy: -79.949919 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 10.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -239.579855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.579855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.563085 (E_RNA) where: Base-Base interactions energy: -172.853 where: short stacking energy: -67.462 Base-Backbone interact. energy: -0.160 local terms energy: -75.549839 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -240.021337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.021337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.002844 (E_RNA) where: Base-Base interactions energy: -172.291 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.057 local terms energy: -77.655110 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 9.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -223.776805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.776805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.186000 (E_RNA) where: Base-Base interactions energy: -165.345 where: short stacking energy: -64.380 Base-Backbone interact. energy: 0.729 local terms energy: -68.569803 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -287.055553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.055553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.511370 (E_RNA) where: Base-Base interactions energy: -209.042 where: short stacking energy: -85.601 Base-Backbone interact. energy: -0.048 local terms energy: -87.420782 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -270.586612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.586612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.231781 (E_RNA) where: Base-Base interactions energy: -190.707 where: short stacking energy: -84.817 Base-Backbone interact. energy: -0.000 local terms energy: -88.524599 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 8.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -280.831447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.831447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.328409 (E_RNA) where: Base-Base interactions energy: -202.552 where: short stacking energy: -83.259 Base-Backbone interact. energy: -0.006 local terms energy: -87.769921 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 9.497 (S_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: 445 Temperature: 1.050000 Total energy: -259.102449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.102449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.464496 (E_RNA) where: Base-Base interactions energy: -188.424 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.002 local terms energy: -80.037666 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -255.193918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.193918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.286410 (E_RNA) where: Base-Base interactions energy: -181.218 where: short stacking energy: -80.783 Base-Backbone interact. energy: -0.002 local terms energy: -83.066627 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 9.092 (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: 445 Temperature: 1.150000 Total energy: -243.839903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.839903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.771059 (E_RNA) where: Base-Base interactions energy: -178.356 where: short stacking energy: -75.861 Base-Backbone interact. energy: -0.016 local terms energy: -74.399148 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 8.931 (S_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: 445 Temperature: 1.200000 Total energy: -245.713225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.713225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.108305 (E_RNA) where: Base-Base interactions energy: -172.359 where: short stacking energy: -78.683 Base-Backbone interact. energy: -0.088 local terms energy: -83.661265 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -249.332431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.332431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.909084 (E_RNA) where: Base-Base interactions energy: -177.643 where: short stacking energy: -73.136 Base-Backbone interact. energy: -0.099 local terms energy: -81.166408 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 9.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -217.719958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.719958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.009104 (E_RNA) where: Base-Base interactions energy: -153.091 where: short stacking energy: -68.268 Base-Backbone interact. energy: -0.186 local terms energy: -73.731921 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 9.289 (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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -227.816543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.816543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.827010 (E_RNA) where: Base-Base interactions energy: -158.258 where: short stacking energy: -59.333 Base-Backbone interact. energy: -0.075 local terms energy: -80.493784 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 11.010 (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: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -286.580395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.580395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.332027 (E_RNA) where: Base-Base interactions energy: -211.098 where: short stacking energy: -83.773 Base-Backbone interact. energy: -0.008 local terms energy: -84.226689 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 8.752 (S_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: 446 Temperature: 0.950000 Total energy: -276.976699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.976699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.321850 (E_RNA) where: Base-Base interactions energy: -190.456 where: short stacking energy: -81.988 Base-Backbone interact. energy: -0.030 local terms energy: -95.836276 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 9.345 (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: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -272.214253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.214253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.519580 (E_RNA) where: Base-Base interactions energy: -204.142 where: short stacking energy: -84.885 Base-Backbone interact. energy: -0.002 local terms energy: -77.375681 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 9.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -256.324434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.324434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.551742 (E_RNA) where: Base-Base interactions energy: -175.221 where: short stacking energy: -76.424 Base-Backbone interact. energy: -0.026 local terms energy: -91.305016 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 10.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -252.579044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.579044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.021204 (E_RNA) where: Base-Base interactions energy: -175.474 where: short stacking energy: -71.499 Base-Backbone interact. energy: -0.031 local terms energy: -85.516520 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 8.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -249.516391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.516391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.089062 (E_RNA) where: Base-Base interactions energy: -174.439 where: short stacking energy: -78.597 Base-Backbone interact. energy: -0.097 local terms energy: -84.552671 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 9.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -244.911074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.911074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.723642 (E_RNA) where: Base-Base interactions energy: -175.934 where: short stacking energy: -78.091 Base-Backbone interact. energy: -0.001 local terms energy: -78.788699 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -227.639068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.639068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.053794 (E_RNA) where: Base-Base interactions energy: -161.232 where: short stacking energy: -67.351 Base-Backbone interact. energy: -0.066 local terms energy: -76.755715 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 10.415 (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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -210.944173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.944173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.551482 (E_RNA) where: Base-Base interactions energy: -147.523 where: short stacking energy: -60.433 Base-Backbone interact. energy: -0.032 local terms energy: -72.995988 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -217.144287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.144287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.483195 (E_RNA) where: Base-Base interactions energy: -151.939 where: short stacking energy: -65.969 Base-Backbone interact. energy: -1.223 local terms energy: -74.321366 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -281.718728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.718728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.592816 (E_RNA) where: Base-Base interactions energy: -203.228 where: short stacking energy: -82.567 Base-Backbone interact. energy: -0.340 local terms energy: -88.025010 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 9.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -280.321107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.321107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.849675 (E_RNA) where: Base-Base interactions energy: -203.941 where: short stacking energy: -90.008 Base-Backbone interact. energy: -0.018 local terms energy: -85.890852 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 9.529 (S_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: 447 Temperature: 1.000000 Total energy: -273.892678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.892678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.154898 (E_RNA) where: Base-Base interactions energy: -204.590 where: short stacking energy: -82.242 Base-Backbone interact. energy: 0.794 local terms energy: -78.359550 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -270.346067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.346067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.627443 (E_RNA) where: Base-Base interactions energy: -187.251 where: short stacking energy: -83.867 Base-Backbone interact. energy: -0.021 local terms energy: -93.354726 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 10.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -264.060861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.060861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.913591 (E_RNA) where: Base-Base interactions energy: -192.486 where: short stacking energy: -78.791 Base-Backbone interact. energy: -0.032 local terms energy: -80.395542 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -251.278170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.278170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.112812 (E_RNA) where: Base-Base interactions energy: -176.429 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.000 local terms energy: -83.683504 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -241.035709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.035709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.105054 (E_RNA) where: Base-Base interactions energy: -178.617 where: short stacking energy: -75.862 Base-Backbone interact. energy: -0.055 local terms energy: -72.432252 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 10.069 (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: 447 Temperature: 1.250000 Total energy: -213.754082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.754082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.371831 (E_RNA) where: Base-Base interactions energy: -150.578 where: short stacking energy: -64.651 Base-Backbone interact. energy: -0.448 local terms energy: -72.345960 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -9.026 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 9.618 (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: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -217.158938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.158938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.767066 (E_RNA) where: Base-Base interactions energy: -155.403 where: short stacking energy: -56.544 Base-Backbone interact. energy: -0.123 local terms energy: -74.241451 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 12.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -241.631988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.631988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.828283 (E_RNA) where: Base-Base interactions energy: -169.385 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.103 local terms energy: -80.340839 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -271.706472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.706472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.650986 (E_RNA) where: Base-Base interactions energy: -182.862 where: short stacking energy: -75.074 Base-Backbone interact. energy: 0.233 local terms energy: -98.022489 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 8.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -269.785900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.785900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.008457 (E_RNA) where: Base-Base interactions energy: -186.656 where: short stacking energy: -81.175 Base-Backbone interact. energy: -0.002 local terms energy: -92.350589 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 9.223 (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: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -268.769859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.769859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.234780 (E_RNA) where: Base-Base interactions energy: -193.527 where: short stacking energy: -80.743 Base-Backbone interact. energy: -0.082 local terms energy: -84.626519 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 9.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -262.969753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.969753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.885061 (E_RNA) where: Base-Base interactions energy: -188.802 where: short stacking energy: -77.399 Base-Backbone interact. energy: -0.006 local terms energy: -82.077104 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -267.615537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.615537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.261154 (E_RNA) where: Base-Base interactions energy: -199.331 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.832 local terms energy: -78.098255 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -247.571982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.571982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.253986 (E_RNA) where: Base-Base interactions energy: -172.235 where: short stacking energy: -75.397 Base-Backbone interact. energy: -0.034 local terms energy: -83.985314 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -243.068585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.068585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.856623 (E_RNA) where: Base-Base interactions energy: -171.227 where: short stacking energy: -70.217 Base-Backbone interact. energy: -0.483 local terms energy: -83.145816 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 11.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -246.665011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.665011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.475074 (E_RNA) where: Base-Base interactions energy: -174.159 where: short stacking energy: -73.480 Base-Backbone interact. energy: -0.001 local terms energy: -82.315720 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 9.810 (S_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: -206.301057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.301057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.729932 (E_RNA) where: Base-Base interactions energy: -151.622 where: short stacking energy: -60.690 Base-Backbone interact. energy: -0.785 local terms energy: -65.323215 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 11.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -207.375832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.375832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.430117 (E_RNA) where: Base-Base interactions energy: -142.230 where: short stacking energy: -60.447 Base-Backbone interact. energy: -0.234 local terms energy: -75.965830 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 11.054 (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: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -271.358787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.358787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.497406 (E_RNA) where: Base-Base interactions energy: -186.159 where: short stacking energy: -86.202 Base-Backbone interact. energy: -0.009 local terms energy: -95.328911 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 10.139 (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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -265.393085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.393085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.963583 (E_RNA) where: Base-Base interactions energy: -192.369 where: short stacking energy: -75.400 Base-Backbone interact. energy: -0.007 local terms energy: -82.588153 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 9.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -264.473428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.473428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.547295 (E_RNA) where: Base-Base interactions energy: -180.100 where: short stacking energy: -76.906 Base-Backbone interact. energy: -0.011 local terms energy: -93.436705 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 9.074 (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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -255.128230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.128230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.735346 (E_RNA) where: Base-Base interactions energy: -179.423 where: short stacking energy: -76.455 Base-Backbone interact. energy: -0.041 local terms energy: -86.271529 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -253.875470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.875470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.880270 (E_RNA) where: Base-Base interactions energy: -182.530 where: short stacking energy: -78.303 Base-Backbone interact. energy: -0.008 local terms energy: -81.341370 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 10.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -251.984581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.984581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.219332 (E_RNA) where: Base-Base interactions energy: -173.079 where: short stacking energy: -69.887 Base-Backbone interact. energy: -0.006 local terms energy: -88.134256 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 9.235 (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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -237.606718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.606718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.299037 (E_RNA) where: Base-Base interactions energy: -171.853 where: short stacking energy: -80.596 Base-Backbone interact. energy: -0.001 local terms energy: -75.445649 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -242.931439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.931439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.154621 (E_RNA) where: Base-Base interactions energy: -172.938 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.082 local terms energy: -80.134617 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -203.699376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.699376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.397658 (E_RNA) where: Base-Base interactions energy: -158.511 where: short stacking energy: -62.514 Base-Backbone interact. energy: -0.464 local terms energy: -54.423013 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -225.359541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.359541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.249423 (E_RNA) where: Base-Base interactions energy: -168.160 where: short stacking energy: -74.533 Base-Backbone interact. energy: -0.083 local terms energy: -70.006434 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 12.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -274.611180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.611180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.388987 (E_RNA) where: Base-Base interactions energy: -196.601 where: short stacking energy: -84.851 Base-Backbone interact. energy: -0.001 local terms energy: -87.787655 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 9.778 (S_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: 450 Temperature: 0.950000 Total energy: -262.458084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.458084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.256829 (E_RNA) where: Base-Base interactions energy: -182.597 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.006 local terms energy: -89.653780 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 9.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -266.286186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.286186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.095480 (E_RNA) where: Base-Base interactions energy: -186.094 where: short stacking energy: -83.865 Base-Backbone interact. energy: -0.002 local terms energy: -89.999480 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -263.246599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.246599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.939531 (E_RNA) where: Base-Base interactions energy: -180.404 where: short stacking energy: -81.193 Base-Backbone interact. energy: -0.036 local terms energy: -92.498942 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: 9.693 (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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -252.191768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.191768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.139870 (E_RNA) where: Base-Base interactions energy: -174.877 where: short stacking energy: -71.105 Base-Backbone interact. energy: 0.185 local terms energy: -86.448272 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -254.942281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.942281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.426396 (E_RNA) where: Base-Base interactions energy: -180.662 where: short stacking energy: -71.466 Base-Backbone interact. energy: -0.001 local terms energy: -83.763063 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -250.269609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.269609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.861328 (E_RNA) where: Base-Base interactions energy: -182.337 where: short stacking energy: -82.008 Base-Backbone interact. energy: -0.040 local terms energy: -77.484457 where: bonds (distance) C4'-P energy: -7.910 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -242.740246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.740246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.673714 (E_RNA) where: Base-Base interactions energy: -168.983 where: short stacking energy: -68.956 Base-Backbone interact. energy: -0.002 local terms energy: -83.688621 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. 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: -225.116326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.116326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.885791 (E_RNA) where: Base-Base interactions energy: -169.536 where: short stacking energy: -68.819 Base-Backbone interact. energy: -0.061 local terms energy: -65.288185 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -221.806658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.806658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.251568 (E_RNA) where: Base-Base interactions energy: -168.459 where: short stacking energy: -74.416 Base-Backbone interact. energy: -0.026 local terms energy: -62.766429 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 9.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -267.324304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.324304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.668993 (E_RNA) where: Base-Base interactions energy: -185.447 where: short stacking energy: -78.209 Base-Backbone interact. energy: -0.004 local terms energy: -92.218680 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 10.345 (S_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: 451 Temperature: 0.950000 Total energy: -264.831737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.831737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.664303 (E_RNA) where: Base-Base interactions energy: -184.376 where: short stacking energy: -86.630 Base-Backbone interact. energy: -0.286 local terms energy: -89.002332 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -255.895530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.895530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.979474 (E_RNA) where: Base-Base interactions energy: -175.258 where: short stacking energy: -76.064 Base-Backbone interact. energy: -1.415 local terms energy: -87.306207 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 8.084 (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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -254.613411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.613411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.541075 (E_RNA) where: Base-Base interactions energy: -175.109 where: short stacking energy: -82.614 Base-Backbone interact. energy: -0.005 local terms energy: -88.427138 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 8.928 (S_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: 451 Temperature: 1.100000 Total energy: -256.628821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.628821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.036258 (E_RNA) where: Base-Base interactions energy: -185.497 where: short stacking energy: -70.041 Base-Backbone interact. energy: 0.272 local terms energy: -79.811265 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -245.243954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.243954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.761976 (E_RNA) where: Base-Base interactions energy: -168.904 where: short stacking energy: -74.344 Base-Backbone interact. energy: 0.009 local terms energy: -84.867091 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -247.308333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.308333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.668731 (E_RNA) where: Base-Base interactions energy: -181.063 where: short stacking energy: -73.168 Base-Backbone interact. energy: -0.002 local terms energy: -75.602989 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 9.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -228.378623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.378623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.775188 (E_RNA) where: Base-Base interactions energy: -163.578 where: short stacking energy: -62.973 Base-Backbone interact. energy: -0.227 local terms energy: -72.970116 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -9.023 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 8.397 (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: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -221.207464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.207464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.507566 (E_RNA) where: Base-Base interactions energy: -164.509 where: short stacking energy: -70.329 Base-Backbone interact. energy: -0.409 local terms energy: -67.589587 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 11.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -226.667232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.667232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.025685 (E_RNA) where: Base-Base interactions energy: -172.477 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.048 local terms energy: -63.500478 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -9.811 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -265.767478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.767478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.653761 (E_RNA) where: Base-Base interactions energy: -184.011 where: short stacking energy: -79.299 Base-Backbone interact. energy: -0.065 local terms energy: -90.577417 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 8.886 (S_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: 452 Temperature: 0.950000 Total energy: -272.909055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.909055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.896012 (E_RNA) where: Base-Base interactions energy: -189.985 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.005 local terms energy: -92.905562 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 9.987 (S_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: 452 Temperature: 1.000000 Total energy: -263.000952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.000952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.298783 (E_RNA) where: Base-Base interactions energy: -181.292 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.003 local terms energy: -91.003904 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 9.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -257.496819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.496819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.523845 (E_RNA) where: Base-Base interactions energy: -176.473 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.004 local terms energy: -91.046117 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 10.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -251.793473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.793473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.812375 (E_RNA) where: Base-Base interactions energy: -172.834 where: short stacking energy: -75.870 Base-Backbone interact. energy: 0.167 local terms energy: -88.144915 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 9.019 (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: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -244.424597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.424597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.542376 (E_RNA) where: Base-Base interactions energy: -171.757 where: short stacking energy: -78.197 Base-Backbone interact. energy: -0.014 local terms energy: -80.770953 where: bonds (distance) C4'-P energy: -9.024 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -226.826352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.826352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.295302 (E_RNA) where: Base-Base interactions energy: -167.757 where: short stacking energy: -73.982 Base-Backbone interact. energy: 0.687 local terms energy: -70.224855 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -10.794 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -234.665300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.665300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.593157 (E_RNA) where: Base-Base interactions energy: -164.638 where: short stacking energy: -64.359 Base-Backbone interact. energy: -0.240 local terms energy: -79.714995 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 9.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -230.093152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.093152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.858975 (E_RNA) where: Base-Base interactions energy: -163.965 where: short stacking energy: -73.957 Base-Backbone interact. energy: 0.219 local terms energy: -75.113145 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. 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: -229.964422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.964422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.921193 (E_RNA) where: Base-Base interactions energy: -170.548 where: short stacking energy: -74.869 Base-Backbone interact. energy: -0.000 local terms energy: -68.373156 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -4.483 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. 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: -271.991970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.991970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.474251 (E_RNA) where: Base-Base interactions energy: -183.257 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.000 local terms energy: -98.216969 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -268.775437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.775437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.730428 (E_RNA) where: Base-Base interactions energy: -187.424 where: short stacking energy: -81.653 Base-Backbone interact. energy: -0.078 local terms energy: -91.227958 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 9.955 (S_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: -266.795913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.795913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.956445 (E_RNA) where: Base-Base interactions energy: -187.148 where: short stacking energy: -79.752 Base-Backbone interact. energy: -0.021 local terms energy: -88.787323 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 9.161 (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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -256.439728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.439728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.113269 (E_RNA) where: Base-Base interactions energy: -195.364 where: short stacking energy: -78.197 Base-Backbone interact. energy: -0.023 local terms energy: -70.726217 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 9.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -251.406812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.406812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.732726 (E_RNA) where: Base-Base interactions energy: -183.044 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.050 local terms energy: -78.638883 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 10.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -247.574499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.574499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.946381 (E_RNA) where: Base-Base interactions energy: -180.607 where: short stacking energy: -77.365 Base-Backbone interact. energy: -0.005 local terms energy: -76.334062 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -248.050108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.050108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.642594 (E_RNA) where: Base-Base interactions energy: -181.273 where: short stacking energy: -72.673 Base-Backbone interact. energy: -0.150 local terms energy: -77.219531 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -252.794820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.794820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.546537 (E_RNA) where: Base-Base interactions energy: -178.916 where: short stacking energy: -80.785 Base-Backbone interact. energy: -0.000 local terms energy: -82.629715 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -241.697087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.697087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.909136 (E_RNA) where: Base-Base interactions energy: -173.075 where: short stacking energy: -73.180 Base-Backbone interact. energy: -0.257 local terms energy: -77.577397 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 9.212 (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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -236.628365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.628365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.683715 (E_RNA) where: Base-Base interactions energy: -171.740 where: short stacking energy: -64.853 Base-Backbone interact. energy: -0.050 local terms energy: -75.893929 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 11.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -269.983579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.983579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.329589 (E_RNA) where: Base-Base interactions energy: -184.904 where: short stacking energy: -78.560 Base-Backbone interact. energy: 0.238 local terms energy: -94.664071 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -273.092129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.092129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.130395 (E_RNA) where: Base-Base interactions energy: -193.256 where: short stacking energy: -76.027 Base-Backbone interact. energy: 0.195 local terms energy: -92.070361 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -271.569779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.569779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.730120 (E_RNA) where: Base-Base interactions energy: -200.680 where: short stacking energy: -79.938 Base-Backbone interact. energy: -0.019 local terms energy: -81.031289 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -260.881230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.881230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.007595 (E_RNA) where: Base-Base interactions energy: -178.485 where: short stacking energy: -72.129 Base-Backbone interact. energy: -0.001 local terms energy: -91.522396 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 9.126 (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: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -250.339057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.339057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.407175 (E_RNA) where: Base-Base interactions energy: -171.360 where: short stacking energy: -82.501 Base-Backbone interact. energy: -0.017 local terms energy: -87.029803 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -263.809366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.809366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.608484 (E_RNA) where: Base-Base interactions energy: -193.419 where: short stacking energy: -83.594 Base-Backbone interact. energy: -0.010 local terms energy: -79.179453 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -241.115121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.115121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.781081 (E_RNA) where: Base-Base interactions energy: -167.102 where: short stacking energy: -70.653 Base-Backbone interact. energy: -0.002 local terms energy: -84.676859 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 10.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -234.436968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.436968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.145816 (E_RNA) where: Base-Base interactions energy: -172.684 where: short stacking energy: -72.145 Base-Backbone interact. energy: -0.191 local terms energy: -71.269905 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 9.709 (S_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: -234.022232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.022232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.015434 (E_RNA) where: Base-Base interactions energy: -163.968 where: short stacking energy: -64.251 Base-Backbone interact. energy: -0.071 local terms energy: -78.976643 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 8.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -231.375490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.375490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.393351 (E_RNA) where: Base-Base interactions energy: -164.685 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.000 local terms energy: -75.707962 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -277.078178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.078178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.317184 (E_RNA) where: Base-Base interactions energy: -192.571 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.001 local terms energy: -93.745386 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -281.166563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.166563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.937595 (E_RNA) where: Base-Base interactions energy: -206.729 where: short stacking energy: -90.722 Base-Backbone interact. energy: -0.036 local terms energy: -84.172500 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -266.568177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.568177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.787113 (E_RNA) where: Base-Base interactions energy: -188.099 where: short stacking energy: -78.780 Base-Backbone interact. energy: -0.001 local terms energy: -87.686802 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -263.497219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.497219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.532729 (E_RNA) where: Base-Base interactions energy: -192.917 where: short stacking energy: -75.831 Base-Backbone interact. energy: -0.001 local terms energy: -79.614893 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 9.036 (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: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -265.860188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.860188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.447151 (E_RNA) where: Base-Base interactions energy: -188.501 where: short stacking energy: -78.079 Base-Backbone interact. energy: -0.415 local terms energy: -87.530697 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 10.587 (S_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: 455 Temperature: 1.150000 Total energy: -256.732694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.732694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.406990 (E_RNA) where: Base-Base interactions energy: -176.913 where: short stacking energy: -74.179 Base-Backbone interact. energy: 0.222 local terms energy: -87.716076 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -252.109529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.109529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.537658 (E_RNA) where: Base-Base interactions energy: -188.833 where: short stacking energy: -79.115 Base-Backbone interact. energy: -0.111 local terms energy: -72.593725 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -240.051945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.051945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.307894 (E_RNA) where: Base-Base interactions energy: -180.189 where: short stacking energy: -66.248 Base-Backbone interact. energy: 0.577 local terms energy: -68.695402 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -9.394 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -231.408598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.408598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.406556 (E_RNA) where: Base-Base interactions energy: -159.939 where: short stacking energy: -69.922 Base-Backbone interact. energy: -0.012 local terms energy: -78.455874 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 6.998 (S_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: 455 Temperature: 1.350000 Total energy: -220.324415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.324415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.115408 (E_RNA) where: Base-Base interactions energy: -156.073 where: short stacking energy: -64.171 Base-Backbone interact. energy: 0.705 local terms energy: -76.747646 where: bonds (distance) C4'-P energy: -8.259 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -281.936429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.936429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.704241 (E_RNA) where: Base-Base interactions energy: -206.239 where: short stacking energy: -85.769 Base-Backbone interact. energy: -0.028 local terms energy: -85.437720 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -266.410592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.410592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.692932 (E_RNA) where: Base-Base interactions energy: -189.985 where: short stacking energy: -77.880 Base-Backbone interact. energy: -0.000 local terms energy: -85.707756 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 9.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -267.079627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.079627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.392484 (E_RNA) where: Base-Base interactions energy: -185.979 where: short stacking energy: -74.375 Base-Backbone interact. energy: -0.010 local terms energy: -90.403672 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -260.646574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.646574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.054661 (E_RNA) where: Base-Base interactions energy: -181.763 where: short stacking energy: -79.373 Base-Backbone interact. energy: -0.008 local terms energy: -88.283159 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 9.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -273.705511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.705511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.177383 (E_RNA) where: Base-Base interactions energy: -195.814 where: short stacking energy: -80.955 Base-Backbone interact. energy: -0.099 local terms energy: -87.263851 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 9.472 (S_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: 456 Temperature: 1.150000 Total energy: -246.456528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.456528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.198858 (E_RNA) where: Base-Base interactions energy: -175.494 where: short stacking energy: -75.442 Base-Backbone interact. energy: -0.050 local terms energy: -79.654884 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -250.667273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.667273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.920915 (E_RNA) where: Base-Base interactions energy: -183.981 where: short stacking energy: -77.078 Base-Backbone interact. energy: 0.313 local terms energy: -76.253476 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -241.658268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.658268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.102667 (E_RNA) where: Base-Base interactions energy: -166.509 where: short stacking energy: -72.858 Base-Backbone interact. energy: -0.002 local terms energy: -84.592199 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 9.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -231.290725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.290725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.451252 (E_RNA) where: Base-Base interactions energy: -165.519 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.220 local terms energy: -76.711803 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 11.161 (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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -228.030900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.030900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.798392 (E_RNA) where: Base-Base interactions energy: -164.915 where: short stacking energy: -72.330 Base-Backbone interact. energy: -0.003 local terms energy: -71.881044 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -285.021498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.021498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.200589 (E_RNA) where: Base-Base interactions energy: -211.089 where: short stacking energy: -87.654 Base-Backbone interact. energy: -0.011 local terms energy: -83.101108 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -267.155507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.155507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.398778 (E_RNA) where: Base-Base interactions energy: -191.653 where: short stacking energy: -73.325 Base-Backbone interact. energy: -0.017 local terms energy: -84.729027 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -260.079898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.079898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.984239 (E_RNA) where: Base-Base interactions energy: -179.793 where: short stacking energy: -82.486 Base-Backbone interact. energy: -0.049 local terms energy: -90.142167 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 9.904 (S_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: 457 Temperature: 1.050000 Total energy: -274.137980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.137980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.151450 (E_RNA) where: Base-Base interactions energy: -205.728 where: short stacking energy: -89.342 Base-Backbone interact. energy: -0.001 local terms energy: -78.423015 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 10.013 (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: 457 Temperature: 1.100000 Total energy: -243.142510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.142510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.821097 (E_RNA) where: Base-Base interactions energy: -169.067 where: short stacking energy: -75.558 Base-Backbone interact. energy: -0.264 local terms energy: -84.490606 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 10.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -251.750147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.750147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.462403 (E_RNA) where: Base-Base interactions energy: -180.120 where: short stacking energy: -83.899 Base-Backbone interact. energy: -0.001 local terms energy: -81.341768 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 9.712 (S_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: -241.176448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.176448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.379755 (E_RNA) where: Base-Base interactions energy: -170.461 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.103 local terms energy: -79.815977 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 9.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -244.841714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.841714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.751293 (E_RNA) where: Base-Base interactions energy: -173.034 where: short stacking energy: -77.551 Base-Backbone interact. energy: -0.094 local terms energy: -81.623616 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 9.910 (S_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: 457 Temperature: 1.300000 Total energy: -213.583654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.583654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.215188 (E_RNA) where: Base-Base interactions energy: -148.407 where: short stacking energy: -62.455 Base-Backbone interact. energy: -0.220 local terms energy: -75.588816 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 10.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -222.714214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.714214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.929410 (E_RNA) where: Base-Base interactions energy: -162.144 where: short stacking energy: -68.767 Base-Backbone interact. energy: -0.003 local terms energy: -69.782977 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -287.228711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.228711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.834143 (E_RNA) where: Base-Base interactions energy: -216.373 where: short stacking energy: -92.646 Base-Backbone interact. energy: -0.011 local terms energy: -80.450062 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -265.537302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.537302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.300242 (E_RNA) where: Base-Base interactions energy: -190.548 where: short stacking energy: -79.530 Base-Backbone interact. energy: -0.003 local terms energy: -84.749260 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -258.895956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.895956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.327095 (E_RNA) where: Base-Base interactions energy: -182.434 where: short stacking energy: -80.173 Base-Backbone interact. energy: -0.000 local terms energy: -86.893239 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 10.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -261.349182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.349182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.985958 (E_RNA) where: Base-Base interactions energy: -183.299 where: short stacking energy: -76.429 Base-Backbone interact. energy: 1.341 local terms energy: -89.027942 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 9.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -258.734268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.734268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.884990 (E_RNA) where: Base-Base interactions energy: -190.800 where: short stacking energy: -79.639 Base-Backbone interact. energy: -0.081 local terms energy: -79.004129 where: bonds (distance) C4'-P energy: -10.506 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 11.151 (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: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -251.151771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.151771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.905119 (E_RNA) where: Base-Base interactions energy: -175.303 where: short stacking energy: -82.660 Base-Backbone interact. energy: -0.002 local terms energy: -85.600275 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 9.753 (S_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: 458 Temperature: 1.200000 Total energy: -233.684890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.684890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.694470 (E_RNA) where: Base-Base interactions energy: -167.578 where: short stacking energy: -61.893 Base-Backbone interact. energy: -0.009 local terms energy: -77.108220 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 11.010 (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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -217.602327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.602327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.809776 (E_RNA) where: Base-Base interactions energy: -162.136 where: short stacking energy: -56.098 Base-Backbone interact. energy: -0.006 local terms energy: -66.668317 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 11.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -211.590402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.590402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.454850 (E_RNA) where: Base-Base interactions energy: -147.313 where: short stacking energy: -60.824 Base-Backbone interact. energy: -0.016 local terms energy: -73.125640 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. 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: -238.868618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.868618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.316085 (E_RNA) where: Base-Base interactions energy: -181.041 where: short stacking energy: -76.932 Base-Backbone interact. energy: -0.021 local terms energy: -68.253916 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -5.099 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 10.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -284.659052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.659052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.499104 (E_RNA) where: Base-Base interactions energy: -202.305 where: short stacking energy: -79.876 Base-Backbone interact. energy: 0.499 local terms energy: -91.693168 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 8.840 (S_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: 459 Temperature: 0.950000 Total energy: -266.590042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.590042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.849453 (E_RNA) where: Base-Base interactions energy: -185.251 where: short stacking energy: -77.869 Base-Backbone interact. energy: -0.085 local terms energy: -90.513436 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -260.517064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.517064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.892401 (E_RNA) where: Base-Base interactions energy: -181.663 where: short stacking energy: -75.777 Base-Backbone interact. energy: -0.002 local terms energy: -89.227554 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 10.375 (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: 459 Temperature: 1.050000 Total energy: -257.455676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.455676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.853167 (E_RNA) where: Base-Base interactions energy: -182.724 where: short stacking energy: -84.042 Base-Backbone interact. energy: -0.005 local terms energy: -84.124847 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -239.793997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.793997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.588057 (E_RNA) where: Base-Base interactions energy: -175.110 where: short stacking energy: -78.358 Base-Backbone interact. energy: -0.001 local terms energy: -72.477846 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 7.794 (S_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: 459 Temperature: 1.150000 Total energy: -254.086294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.086294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.908522 (E_RNA) where: Base-Base interactions energy: -181.233 where: short stacking energy: -78.111 Base-Backbone interact. energy: -0.076 local terms energy: -83.599966 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 10.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -230.922834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.922834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.496542 (E_RNA) where: Base-Base interactions energy: -163.329 where: short stacking energy: -65.407 Base-Backbone interact. energy: -0.021 local terms energy: -77.147183 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 9.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -228.295113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.295113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.804804 (E_RNA) where: Base-Base interactions energy: -156.428 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.057 local terms energy: -80.319746 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 8.510 (S_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: 459 Temperature: 1.300000 Total energy: -241.293911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.293911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.983561 (E_RNA) where: Base-Base interactions energy: -169.439 where: short stacking energy: -69.853 Base-Backbone interact. energy: -0.026 local terms energy: -80.518462 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. 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: -236.218081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.218081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.874097 (E_RNA) where: Base-Base interactions energy: -167.734 where: short stacking energy: -66.151 Base-Backbone interact. energy: -0.003 local terms energy: -79.137479 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 10.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -277.342679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.342679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.491273 (E_RNA) where: Base-Base interactions energy: -191.921 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.011 local terms energy: -95.559695 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 10.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -276.955722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.955722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.969307 (E_RNA) where: Base-Base interactions energy: -208.633 where: short stacking energy: -87.630 Base-Backbone interact. energy: -0.012 local terms energy: -78.324958 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 10.014 (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: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -259.630506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.630506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.435593 (E_RNA) where: Base-Base interactions energy: -183.900 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.234 local terms energy: -85.301636 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 9.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -260.632821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.632821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.438405 (E_RNA) where: Base-Base interactions energy: -177.299 where: short stacking energy: -81.328 Base-Backbone interact. energy: -0.002 local terms energy: -93.137894 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 9.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -255.420473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.420473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.238659 (E_RNA) where: Base-Base interactions energy: -182.137 where: short stacking energy: -78.660 Base-Backbone interact. energy: 0.315 local terms energy: -83.416508 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 9.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -256.247797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.247797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.431753 (E_RNA) where: Base-Base interactions energy: -186.441 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.002 local terms energy: -79.988185 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 10.184 (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: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -234.512513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.512513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.059304 (E_RNA) where: Base-Base interactions energy: -172.980 where: short stacking energy: -70.365 Base-Backbone interact. energy: -0.038 local terms energy: -70.041505 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -15.893 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: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -239.330837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.330837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.886244 (E_RNA) where: Base-Base interactions energy: -163.945 where: short stacking energy: -59.663 Base-Backbone interact. energy: -0.001 local terms energy: -84.939489 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -228.227195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.227195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.372185 (E_RNA) where: Base-Base interactions energy: -166.793 where: short stacking energy: -67.373 Base-Backbone interact. energy: -0.082 local terms energy: -71.496942 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -2.266 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -223.212452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.212452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.353557 (E_RNA) where: Base-Base interactions energy: -164.050 where: short stacking energy: -65.743 Base-Backbone interact. energy: -0.001 local terms energy: -68.302344 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 9.141 (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: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -282.222592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.222592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.299920 (E_RNA) where: Base-Base interactions energy: -206.816 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.009 local terms energy: -84.475525 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -276.104659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.104659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.331776 (E_RNA) where: Base-Base interactions energy: -199.352 where: short stacking energy: -87.805 Base-Backbone interact. energy: -0.004 local terms energy: -86.975528 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 10.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -268.137477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.137477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.215013 (E_RNA) where: Base-Base interactions energy: -196.965 where: short stacking energy: -80.391 Base-Backbone interact. energy: -0.053 local terms energy: -80.197044 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 9.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -264.319519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.319519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.678647 (E_RNA) where: Base-Base interactions energy: -195.723 where: short stacking energy: -79.119 Base-Backbone interact. energy: 0.163 local terms energy: -78.119191 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -251.862691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.862691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.255618 (E_RNA) where: Base-Base interactions energy: -178.070 where: short stacking energy: -70.950 Base-Backbone interact. energy: -0.102 local terms energy: -83.083332 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -264.197948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.197948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.285188 (E_RNA) where: Base-Base interactions energy: -190.531 where: short stacking energy: -74.514 Base-Backbone interact. energy: -0.009 local terms energy: -82.744955 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 9.087 (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: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -226.309170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.309170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.621216 (E_RNA) where: Base-Base interactions energy: -166.599 where: short stacking energy: -60.613 Base-Backbone interact. energy: -0.113 local terms energy: -67.909071 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 8.312 (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: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -231.099749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.099749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.971337 (E_RNA) where: Base-Base interactions energy: -168.426 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.057 local terms energy: -73.488440 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -237.127557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.127557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.381734 (E_RNA) where: Base-Base interactions energy: -162.582 where: short stacking energy: -76.661 Base-Backbone interact. energy: -0.262 local terms energy: -84.537509 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 10.254 (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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -220.690443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.690443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.333345 (E_RNA) where: Base-Base interactions energy: -148.046 where: short stacking energy: -67.424 Base-Backbone interact. energy: -0.002 local terms energy: -81.285892 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 8.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -280.697738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.697738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.502077 (E_RNA) where: Base-Base interactions energy: -200.744 where: short stacking energy: -82.398 Base-Backbone interact. energy: -0.002 local terms energy: -88.755895 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 8.804 (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: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -276.924946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.924946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.272912 (E_RNA) where: Base-Base interactions energy: -202.629 where: short stacking energy: -82.777 Base-Backbone interact. energy: -0.000 local terms energy: -83.644046 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -281.361111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.361111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.771529 (E_RNA) where: Base-Base interactions energy: -200.158 where: short stacking energy: -87.687 Base-Backbone interact. energy: -0.048 local terms energy: -90.564799 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -265.517851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.517851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.862519 (E_RNA) where: Base-Base interactions energy: -190.530 where: short stacking energy: -77.535 Base-Backbone interact. energy: -0.003 local terms energy: -83.329408 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -243.498827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.498827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.521056 (E_RNA) where: Base-Base interactions energy: -175.515 where: short stacking energy: -74.892 Base-Backbone interact. energy: -1.183 local terms energy: -75.822942 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 9.022 (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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -264.923184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.923184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.555810 (E_RNA) where: Base-Base interactions energy: -207.313 where: short stacking energy: -81.628 Base-Backbone interact. energy: -0.007 local terms energy: -67.236611 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: 0.886 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -256.785901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.785901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.432358 (E_RNA) where: Base-Base interactions energy: -183.887 where: short stacking energy: -81.764 Base-Backbone interact. energy: -0.001 local terms energy: -82.544254 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -243.429254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.429254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.325288 (E_RNA) where: Base-Base interactions energy: -180.224 where: short stacking energy: -77.890 Base-Backbone interact. energy: -0.010 local terms energy: -73.090590 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 9.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -232.863576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.863576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.526119 (E_RNA) where: Base-Base interactions energy: -160.898 where: short stacking energy: -70.313 Base-Backbone interact. energy: -0.005 local terms energy: -81.623004 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 9.663 (S_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: 462 Temperature: 1.350000 Total energy: -227.815035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.815035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.909858 (E_RNA) where: Base-Base interactions energy: -162.418 where: short stacking energy: -66.006 Base-Backbone interact. energy: -0.080 local terms energy: -74.412266 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 9.095 (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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -267.882266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.882266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.074360 (E_RNA) where: Base-Base interactions energy: -195.823 where: short stacking energy: -81.998 Base-Backbone interact. energy: -0.158 local terms energy: -81.093701 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -272.820704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.820704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.462809 (E_RNA) where: Base-Base interactions energy: -190.855 where: short stacking energy: -79.663 Base-Backbone interact. energy: -0.052 local terms energy: -90.556621 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -264.305087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.305087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.993078 (E_RNA) where: Base-Base interactions energy: -184.950 where: short stacking energy: -84.529 Base-Backbone interact. energy: -0.001 local terms energy: -89.041413 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 9.688 (S_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: 463 Temperature: 1.050000 Total energy: -277.832034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.832034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.489779 (E_RNA) where: Base-Base interactions energy: -195.357 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.152 local terms energy: -92.980690 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 10.658 (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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -243.696340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.696340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.754226 (E_RNA) where: Base-Base interactions energy: -174.557 where: short stacking energy: -78.790 Base-Backbone interact. energy: -0.003 local terms energy: -78.193929 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -254.475788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.475788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.974131 (E_RNA) where: Base-Base interactions energy: -176.803 where: short stacking energy: -76.917 Base-Backbone interact. energy: -0.002 local terms energy: -89.168829 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -245.784926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.784926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.849769 (E_RNA) where: Base-Base interactions energy: -174.694 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.051 local terms energy: -81.104827 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 10.065 (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: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -222.793739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.793739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.404992 (E_RNA) where: Base-Base interactions energy: -150.734 where: short stacking energy: -62.276 Base-Backbone interact. energy: -0.107 local terms energy: -80.564281 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 8.611 (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: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -232.936173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.936173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.355876 (E_RNA) where: Base-Base interactions energy: -161.686 where: short stacking energy: -70.750 Base-Backbone interact. energy: -0.003 local terms energy: -79.666885 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -215.363431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.363431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.720867 (E_RNA) where: Base-Base interactions energy: -154.211 where: short stacking energy: -66.115 Base-Backbone interact. energy: -0.002 local terms energy: -70.507458 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 9.357 (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: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -280.521927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.521927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.094293 (E_RNA) where: Base-Base interactions energy: -205.176 where: short stacking energy: -90.501 Base-Backbone interact. energy: -0.292 local terms energy: -84.626507 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 9.572 (S_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: 464 Temperature: 0.950000 Total energy: -281.235023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.235023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.967454 (E_RNA) where: Base-Base interactions energy: -196.136 where: short stacking energy: -86.469 Base-Backbone interact. energy: -0.002 local terms energy: -94.829280 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 9.732 (S_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: 464 Temperature: 1.000000 Total energy: -277.808325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.808325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.097680 (E_RNA) where: Base-Base interactions energy: -202.843 where: short stacking energy: -85.901 Base-Backbone interact. energy: -0.335 local terms energy: -82.919675 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -264.870903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.870903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.465307 (E_RNA) where: Base-Base interactions energy: -186.343 where: short stacking energy: -81.307 Base-Backbone interact. energy: -0.296 local terms energy: -87.825891 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 9.594 (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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -262.031949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.031949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.335267 (E_RNA) where: Base-Base interactions energy: -181.598 where: short stacking energy: -75.321 Base-Backbone interact. energy: 0.201 local terms energy: -90.938291 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -262.085257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.085257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.977307 (E_RNA) where: Base-Base interactions energy: -191.679 where: short stacking energy: -77.199 Base-Backbone interact. energy: -0.007 local terms energy: -79.290932 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -245.630573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.630573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.729001 (E_RNA) where: Base-Base interactions energy: -181.601 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.736 local terms energy: -73.392237 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 10.098 (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: 464 Temperature: 1.250000 Total energy: -248.768165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.768165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.486812 (E_RNA) where: Base-Base interactions energy: -184.939 where: short stacking energy: -78.232 Base-Backbone interact. energy: -0.003 local terms energy: -72.544911 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -214.987805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.987805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.879366 (E_RNA) where: Base-Base interactions energy: -159.746 where: short stacking energy: -64.893 Base-Backbone interact. energy: -0.315 local terms energy: -63.817996 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -223.545078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.545078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.121692 (E_RNA) where: Base-Base interactions energy: -152.922 where: short stacking energy: -67.158 Base-Backbone interact. energy: -0.017 local terms energy: -80.182606 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 9.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -287.891604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.891604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.893772 (E_RNA) where: Base-Base interactions energy: -207.289 where: short stacking energy: -84.334 Base-Backbone interact. energy: -0.001 local terms energy: -90.604052 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 10.002 (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: 465 Temperature: 0.950000 Total energy: -280.464901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.464901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.859805 (E_RNA) where: Base-Base interactions energy: -205.517 where: short stacking energy: -86.873 Base-Backbone interact. energy: -0.627 local terms energy: -85.715146 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 11.395 (S_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: 465 Temperature: 1.000000 Total energy: -259.637455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.637455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.712112 (E_RNA) where: Base-Base interactions energy: -187.025 where: short stacking energy: -79.646 Base-Backbone interact. energy: -0.181 local terms energy: -82.506333 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 10.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -255.120686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.120686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.001104 (E_RNA) where: Base-Base interactions energy: -191.277 where: short stacking energy: -74.434 Base-Backbone interact. energy: -0.185 local terms energy: -72.539147 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 8.880 (S_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: 465 Temperature: 1.100000 Total energy: -250.131514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.131514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.865625 (E_RNA) where: Base-Base interactions energy: -173.688 where: short stacking energy: -72.579 Base-Backbone interact. energy: -0.261 local terms energy: -85.916419 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -256.579285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.579285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.961349 (E_RNA) where: Base-Base interactions energy: -187.751 where: short stacking energy: -77.522 Base-Backbone interact. energy: -0.411 local terms energy: -78.800051 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -239.623114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.623114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.922394 (E_RNA) where: Base-Base interactions energy: -179.198 where: short stacking energy: -76.920 Base-Backbone interact. energy: -0.098 local terms energy: -70.626157 where: bonds (distance) C4'-P energy: -5.698 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 10.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -211.170387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.170387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.186488 (E_RNA) where: Base-Base interactions energy: -151.510 where: short stacking energy: -67.503 Base-Backbone interact. energy: -0.401 local terms energy: -66.275125 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 7.016 (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: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -224.480500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.480500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.814163 (E_RNA) where: Base-Base interactions energy: -170.821 where: short stacking energy: -66.715 Base-Backbone interact. energy: -0.018 local terms energy: -63.975800 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -9.016 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 10.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -221.214960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.214960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.878318 (E_RNA) where: Base-Base interactions energy: -157.621 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.020 local terms energy: -74.237312 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 10.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -285.880049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.880049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.476836 (E_RNA) where: Base-Base interactions energy: -212.525 where: short stacking energy: -93.188 Base-Backbone interact. energy: -0.640 local terms energy: -82.311194 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -275.053612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.053612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.336128 (E_RNA) where: Base-Base interactions energy: -198.870 where: short stacking energy: -86.774 Base-Backbone interact. energy: -0.013 local terms energy: -86.452557 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -263.418909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.418909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.162699 (E_RNA) where: Base-Base interactions energy: -184.626 where: short stacking energy: -79.288 Base-Backbone interact. energy: -0.047 local terms energy: -87.489692 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -257.079680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.079680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.688169 (E_RNA) where: Base-Base interactions energy: -189.331 where: short stacking energy: -81.306 Base-Backbone interact. energy: 0.345 local terms energy: -77.701637 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -254.777603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.777603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.163293 (E_RNA) where: Base-Base interactions energy: -176.935 where: short stacking energy: -80.341 Base-Backbone interact. energy: -0.000 local terms energy: -86.227467 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 8.386 (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: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -247.906569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.906569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.496002 (E_RNA) where: Base-Base interactions energy: -178.205 where: short stacking energy: -68.827 Base-Backbone interact. energy: -0.001 local terms energy: -79.290627 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: 9.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -235.649309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.649309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.388745 (E_RNA) where: Base-Base interactions energy: -165.707 where: short stacking energy: -71.924 Base-Backbone interact. energy: -0.132 local terms energy: -78.550505 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -247.509930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.509930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.329274 (E_RNA) where: Base-Base interactions energy: -175.200 where: short stacking energy: -79.077 Base-Backbone interact. energy: 0.407 local terms energy: -83.536323 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 10.819 (S_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: 466 Temperature: 1.300000 Total energy: -225.732986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.732986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.926614 (E_RNA) where: Base-Base interactions energy: -172.143 where: short stacking energy: -73.626 Base-Backbone interact. energy: -0.610 local terms energy: -65.173538 where: bonds (distance) C4'-P energy: -6.130 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 12.194 (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: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -203.876958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.876958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.343539 (E_RNA) where: Base-Base interactions energy: -161.128 where: short stacking energy: -69.237 Base-Backbone interact. energy: -0.357 local terms energy: -57.858355 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -9.169 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 15.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -284.845548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.845548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.360045 (E_RNA) where: Base-Base interactions energy: -203.636 where: short stacking energy: -82.618 Base-Backbone interact. energy: -0.076 local terms energy: -90.647940 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 9.514 (S_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: -263.112905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.112905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.435104 (E_RNA) where: Base-Base interactions energy: -186.694 where: short stacking energy: -80.174 Base-Backbone interact. energy: -0.021 local terms energy: -85.720085 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -275.761351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.761351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.069311 (E_RNA) where: Base-Base interactions energy: -196.759 where: short stacking energy: -81.345 Base-Backbone interact. energy: -0.006 local terms energy: -88.304203 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 9.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -246.738939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.738939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.876992 (E_RNA) where: Base-Base interactions energy: -175.820 where: short stacking energy: -74.898 Base-Backbone interact. energy: 0.090 local terms energy: -80.146816 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -254.635379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.635379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.320916 (E_RNA) where: Base-Base interactions energy: -184.625 where: short stacking energy: -74.630 Base-Backbone interact. energy: -0.057 local terms energy: -79.639264 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -246.113574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.113574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.840474 (E_RNA) where: Base-Base interactions energy: -170.161 where: short stacking energy: -77.635 Base-Backbone interact. energy: -0.001 local terms energy: -85.678837 where: bonds (distance) C4'-P energy: -7.893 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -230.399863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.399863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.716729 (E_RNA) where: Base-Base interactions energy: -168.104 where: short stacking energy: -58.530 Base-Backbone interact. energy: -0.015 local terms energy: -70.598024 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -249.595340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.595340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.964352 (E_RNA) where: Base-Base interactions energy: -180.530 where: short stacking energy: -75.052 Base-Backbone interact. energy: -0.002 local terms energy: -78.432757 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -8.599 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 9.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -246.011281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.011281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.641937 (E_RNA) where: Base-Base interactions energy: -175.623 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.000 local terms energy: -80.018417 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -232.688299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.688299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.249291 (E_RNA) where: Base-Base interactions energy: -169.948 where: short stacking energy: -68.562 Base-Backbone interact. energy: -0.018 local terms energy: -73.282818 where: bonds (distance) C4'-P energy: -7.980 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 10.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -283.927478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.927478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.629572 (E_RNA) where: Base-Base interactions energy: -207.920 where: short stacking energy: -85.938 Base-Backbone interact. energy: -0.373 local terms energy: -84.336358 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 8.702 (S_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: -263.315917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.315917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.539983 (E_RNA) where: Base-Base interactions energy: -188.708 where: short stacking energy: -87.135 Base-Backbone interact. energy: -0.001 local terms energy: -83.830919 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -262.333298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.333298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.401454 (E_RNA) where: Base-Base interactions energy: -187.110 where: short stacking energy: -73.576 Base-Backbone interact. energy: -0.060 local terms energy: -83.231384 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 8.068 (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: 468 Temperature: 1.050000 Total energy: -253.123011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.123011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.686754 (E_RNA) where: Base-Base interactions energy: -182.235 where: short stacking energy: -73.156 Base-Backbone interact. energy: -0.003 local terms energy: -81.449557 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 10.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -265.661976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.661976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.277171 (E_RNA) where: Base-Base interactions energy: -202.261 where: short stacking energy: -80.279 Base-Backbone interact. energy: -0.183 local terms energy: -72.832871 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 9.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -244.010490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.010490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.429117 (E_RNA) where: Base-Base interactions energy: -174.293 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.036 local terms energy: -80.100081 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -244.565392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.565392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.023593 (E_RNA) where: Base-Base interactions energy: -171.344 where: short stacking energy: -78.586 Base-Backbone interact. energy: -0.000 local terms energy: -81.679331 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -237.804970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.804970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.289646 (E_RNA) where: Base-Base interactions energy: -171.929 where: short stacking energy: -72.736 Base-Backbone interact. energy: -0.015 local terms energy: -74.345667 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -222.367151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.367151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.469956 (E_RNA) where: Base-Base interactions energy: -151.530 where: short stacking energy: -63.453 Base-Backbone interact. energy: -0.004 local terms energy: -81.935641 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 11.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -206.195141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.195141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.724715 (E_RNA) where: Base-Base interactions energy: -150.046 where: short stacking energy: -61.522 Base-Backbone interact. energy: 0.320 local terms energy: -66.998417 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 10.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -285.645323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.645323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.710493 (E_RNA) where: Base-Base interactions energy: -212.245 where: short stacking energy: -85.500 Base-Backbone interact. energy: -0.048 local terms energy: -83.417862 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 10.065 (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: 469 Temperature: 0.950000 Total energy: -263.594697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.594697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.482058 (E_RNA) where: Base-Base interactions energy: -187.885 where: short stacking energy: -85.779 Base-Backbone interact. energy: 0.057 local terms energy: -86.653918 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 10.887 (S_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: -267.077503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.077503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.701373 (E_RNA) where: Base-Base interactions energy: -190.347 where: short stacking energy: -83.764 Base-Backbone interact. energy: -0.167 local terms energy: -86.188157 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 9.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -262.694175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.694175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.955675 (E_RNA) where: Base-Base interactions energy: -191.235 where: short stacking energy: -78.142 Base-Backbone interact. energy: -0.246 local terms energy: -81.475166 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 10.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -259.641833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.641833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.802354 (E_RNA) where: Base-Base interactions energy: -184.469 where: short stacking energy: -83.713 Base-Backbone interact. energy: -0.588 local terms energy: -83.745293 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 9.161 (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: 469 Temperature: 1.150000 Total energy: -256.499165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.499165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.066195 (E_RNA) where: Base-Base interactions energy: -191.880 where: short stacking energy: -80.697 Base-Backbone interact. energy: -0.029 local terms energy: -74.156690 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -7.219 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -3.103 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -245.765664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.765664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.734525 (E_RNA) where: Base-Base interactions energy: -169.219 where: short stacking energy: -70.805 Base-Backbone interact. energy: -0.006 local terms energy: -85.508837 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -235.911564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.911564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.604306 (E_RNA) where: Base-Base interactions energy: -169.412 where: short stacking energy: -73.582 Base-Backbone interact. energy: -0.089 local terms energy: -75.103677 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -7.639 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -230.241437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.241437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.788462 (E_RNA) where: Base-Base interactions energy: -164.314 where: short stacking energy: -67.183 Base-Backbone interact. energy: -0.089 local terms energy: -73.386107 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -212.351710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.351710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.719725 (E_RNA) where: Base-Base interactions energy: -155.854 where: short stacking energy: -66.506 Base-Backbone interact. energy: -0.102 local terms energy: -66.763566 where: bonds (distance) C4'-P energy: -6.803 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 10.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -289.706590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.706590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.589679 (E_RNA) where: Base-Base interactions energy: -208.743 where: short stacking energy: -86.287 Base-Backbone interact. energy: -0.015 local terms energy: -89.832088 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -267.163631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.163631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.264934 (E_RNA) where: Base-Base interactions energy: -188.782 where: short stacking energy: -75.648 Base-Backbone interact. energy: 0.476 local terms energy: -87.959077 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -267.447755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.447755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.769281 (E_RNA) where: Base-Base interactions energy: -185.442 where: short stacking energy: -78.606 Base-Backbone interact. energy: -0.003 local terms energy: -90.324383 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -262.899534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.899534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.673048 (E_RNA) where: Base-Base interactions energy: -183.489 where: short stacking energy: -81.642 Base-Backbone interact. energy: -0.000 local terms energy: -88.184245 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -269.368725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.368725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.563609 (E_RNA) where: Base-Base interactions energy: -194.637 where: short stacking energy: -79.044 Base-Backbone interact. energy: -0.005 local terms energy: -82.921534 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 8.195 (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: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -248.831189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.831189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.306580 (E_RNA) where: Base-Base interactions energy: -175.715 where: short stacking energy: -76.105 Base-Backbone interact. energy: -0.002 local terms energy: -82.589839 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -243.994269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.994269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.371469 (E_RNA) where: Base-Base interactions energy: -173.354 where: short stacking energy: -72.092 Base-Backbone interact. energy: -0.002 local terms energy: -82.015136 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 11.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -236.294156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.294156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.101019 (E_RNA) where: Base-Base interactions energy: -171.400 where: short stacking energy: -62.622 Base-Backbone interact. energy: -0.382 local terms energy: -74.319115 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 9.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -230.615795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.615795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.103110 (E_RNA) where: Base-Base interactions energy: -167.039 where: short stacking energy: -68.997 Base-Backbone interact. energy: -0.104 local terms energy: -72.959932 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -229.225423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.225423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.983341 (E_RNA) where: Base-Base interactions energy: -163.981 where: short stacking energy: -60.335 Base-Backbone interact. energy: -0.244 local terms energy: -75.758358 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 10.758 (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: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -288.780458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.780458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.301383 (E_RNA) where: Base-Base interactions energy: -208.788 where: short stacking energy: -90.979 Base-Backbone interact. energy: -0.004 local terms energy: -88.509186 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 8.521 (S_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: 471 Temperature: 0.950000 Total energy: -270.241402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.241402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.911787 (E_RNA) where: Base-Base interactions energy: -199.461 where: short stacking energy: -82.641 Base-Backbone interact. energy: -0.061 local terms energy: -80.390181 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 9.670 (S_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: 471 Temperature: 1.000000 Total energy: -264.185262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.185262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.312624 (E_RNA) where: Base-Base interactions energy: -184.151 where: short stacking energy: -80.451 Base-Backbone interact. energy: -0.004 local terms energy: -89.157718 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 9.127 (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: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -258.206668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.206668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.986829 (E_RNA) where: Base-Base interactions energy: -183.105 where: short stacking energy: -75.639 Base-Backbone interact. energy: -0.001 local terms energy: -84.880942 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -261.012354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.012354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.565842 (E_RNA) where: Base-Base interactions energy: -180.599 where: short stacking energy: -82.353 Base-Backbone interact. energy: 0.507 local terms energy: -89.473716 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -247.638438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.638438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.104051 (E_RNA) where: Base-Base interactions energy: -172.988 where: short stacking energy: -77.190 Base-Backbone interact. energy: -0.011 local terms energy: -84.104866 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -231.808182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.808182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.503584 (E_RNA) where: Base-Base interactions energy: -161.798 where: short stacking energy: -65.893 Base-Backbone interact. energy: -0.798 local terms energy: -79.907699 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -20.105 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -231.597017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.597017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.502378 (E_RNA) where: Base-Base interactions energy: -160.694 where: short stacking energy: -66.574 Base-Backbone interact. energy: -0.099 local terms energy: -80.709840 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -231.644308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.644308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.365240 (E_RNA) where: Base-Base interactions energy: -171.748 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.096 local terms energy: -69.521410 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 9.721 (S_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: 471 Temperature: 1.350000 Total energy: -251.726607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.726607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.802555 (E_RNA) where: Base-Base interactions energy: -177.866 where: short stacking energy: -74.209 Base-Backbone interact. energy: -0.002 local terms energy: -83.935260 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 10.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -287.408777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.408777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.595375 (E_RNA) where: Base-Base interactions energy: -208.599 where: short stacking energy: -87.853 Base-Backbone interact. energy: -0.006 local terms energy: -88.990809 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -274.323558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.323558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.470727 (E_RNA) where: Base-Base interactions energy: -200.094 where: short stacking energy: -80.239 Base-Backbone interact. energy: -0.026 local terms energy: -83.350244 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -275.163696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.163696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.678979 (E_RNA) where: Base-Base interactions energy: -199.152 where: short stacking energy: -83.047 Base-Backbone interact. energy: -0.001 local terms energy: -85.525597 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 9.515 (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: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -251.898957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.898957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.581277 (E_RNA) where: Base-Base interactions energy: -175.875 where: short stacking energy: -76.757 Base-Backbone interact. energy: 1.123 local terms energy: -85.829361 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 8.682 (S_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: 472 Temperature: 1.100000 Total energy: -249.340855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.340855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.998549 (E_RNA) where: Base-Base interactions energy: -179.489 where: short stacking energy: -76.920 Base-Backbone interact. energy: -0.105 local terms energy: -80.404643 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -241.558960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.558960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.490522 (E_RNA) where: Base-Base interactions energy: -170.136 where: short stacking energy: -82.732 Base-Backbone interact. energy: -0.050 local terms energy: -80.304246 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 8.932 (S_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: 472 Temperature: 1.200000 Total energy: -247.510874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.510874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.094882 (E_RNA) where: Base-Base interactions energy: -179.338 where: short stacking energy: -77.059 Base-Backbone interact. energy: -0.009 local terms energy: -77.747899 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -234.909902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.909902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.775708 (E_RNA) where: Base-Base interactions energy: -167.108 where: short stacking energy: -70.325 Base-Backbone interact. energy: -0.003 local terms energy: -75.664756 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -232.533165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.533165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.071610 (E_RNA) where: Base-Base interactions energy: -170.606 where: short stacking energy: -66.498 Base-Backbone interact. energy: 0.374 local terms energy: -72.839175 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -223.363369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.363369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.495096 (E_RNA) where: Base-Base interactions energy: -156.972 where: short stacking energy: -68.824 Base-Backbone interact. energy: -0.095 local terms energy: -75.427677 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 9.132 (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: 473 Temperature: 0.900000 Total energy: -289.669794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.669794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.197678 (E_RNA) where: Base-Base interactions energy: -212.048 where: short stacking energy: -89.764 Base-Backbone interact. energy: -0.109 local terms energy: -88.040801 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 10.528 (S_DIST_RNA) chem. 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: -268.247891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.247891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.077682 (E_RNA) where: Base-Base interactions energy: -195.672 where: short stacking energy: -79.362 Base-Backbone interact. energy: -0.001 local terms energy: -83.404501 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 10.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -279.793265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.793265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.642566 (E_RNA) where: Base-Base interactions energy: -204.206 where: short stacking energy: -86.426 Base-Backbone interact. energy: -0.012 local terms energy: -84.424617 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 8.849 (S_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: 473 Temperature: 1.050000 Total energy: -257.566193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.566193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.426951 (E_RNA) where: Base-Base interactions energy: -192.192 where: short stacking energy: -77.355 Base-Backbone interact. energy: -0.218 local terms energy: -75.016708 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 9.861 (S_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: 473 Temperature: 1.100000 Total energy: -248.587319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.587319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.627281 (E_RNA) where: Base-Base interactions energy: -176.277 where: short stacking energy: -75.958 Base-Backbone interact. energy: -0.033 local terms energy: -81.317444 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 9.040 (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: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -245.375947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.375947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.527632 (E_RNA) where: Base-Base interactions energy: -172.874 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.002 local terms energy: -81.651264 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 9.152 (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: 473 Temperature: 1.200000 Total energy: -244.193653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.193653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.665737 (E_RNA) where: Base-Base interactions energy: -171.964 where: short stacking energy: -76.805 Base-Backbone interact. energy: -0.022 local terms energy: -79.679874 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -246.822163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.822163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.619578 (E_RNA) where: Base-Base interactions energy: -170.897 where: short stacking energy: -79.527 Base-Backbone interact. energy: 1.193 local terms energy: -85.916474 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 8.797 (S_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: -243.814914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.814914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.577327 (E_RNA) where: Base-Base interactions energy: -178.714 where: short stacking energy: -73.292 Base-Backbone interact. energy: -0.007 local terms energy: -74.856432 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 9.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -216.247030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.247030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.551969 (E_RNA) where: Base-Base interactions energy: -161.178 where: short stacking energy: -64.057 Base-Backbone interact. energy: -0.014 local terms energy: -65.359449 where: bonds (distance) C4'-P energy: -4.490 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 10.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -289.630931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.630931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.915786 (E_RNA) where: Base-Base interactions energy: -216.592 where: short stacking energy: -84.421 Base-Backbone interact. energy: -0.046 local terms energy: -82.277973 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -270.265726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.265726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.760675 (E_RNA) where: Base-Base interactions energy: -190.924 where: short stacking energy: -79.020 Base-Backbone interact. energy: -0.059 local terms energy: -88.777267 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 9.495 (S_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: 474 Temperature: 1.000000 Total energy: -264.249516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.249516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.180281 (E_RNA) where: Base-Base interactions energy: -191.548 where: short stacking energy: -80.695 Base-Backbone interact. energy: -0.031 local terms energy: -82.601544 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 9.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -261.584647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.584647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.685547 (E_RNA) where: Base-Base interactions energy: -183.143 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.324 local terms energy: -87.218602 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 9.101 (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: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -265.570234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.570234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.593976 (E_RNA) where: Base-Base interactions energy: -186.932 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.000 local terms energy: -87.662099 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -252.984473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.984473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.712822 (E_RNA) where: Base-Base interactions energy: -184.048 where: short stacking energy: -71.556 Base-Backbone interact. energy: -0.003 local terms energy: -78.661999 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 9.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -251.786282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.786282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.654995 (E_RNA) where: Base-Base interactions energy: -179.851 where: short stacking energy: -81.167 Base-Backbone interact. energy: 1.511 local terms energy: -83.314983 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -10.536 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -241.352807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.352807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.509610 (E_RNA) where: Base-Base interactions energy: -165.385 where: short stacking energy: -73.731 Base-Backbone interact. energy: -0.031 local terms energy: -85.093104 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 9.157 (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: 474 Temperature: 1.300000 Total energy: -224.106502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.106502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.808244 (E_RNA) where: Base-Base interactions energy: -167.376 where: short stacking energy: -64.863 Base-Backbone interact. energy: 1.022 local terms energy: -67.453867 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -223.074454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.074454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.611544 (E_RNA) where: Base-Base interactions energy: -151.634 where: short stacking energy: -63.896 Base-Backbone interact. energy: -0.025 local terms energy: -79.952158 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -284.546736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.546736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.265009 (E_RNA) where: Base-Base interactions energy: -209.126 where: short stacking energy: -80.734 Base-Backbone interact. energy: -0.045 local terms energy: -84.094217 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 8.718 (S_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: 475 Temperature: 0.950000 Total energy: -266.567131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.567131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.534734 (E_RNA) where: Base-Base interactions energy: -188.951 where: short stacking energy: -79.775 Base-Backbone interact. energy: -0.000 local terms energy: -87.583485 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 9.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -264.021654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.021654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.896226 (E_RNA) where: Base-Base interactions energy: -184.024 where: short stacking energy: -83.632 Base-Backbone interact. energy: -0.002 local terms energy: -88.870795 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 8.875 (S_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: -258.299498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.299498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.067537 (E_RNA) where: Base-Base interactions energy: -180.712 where: short stacking energy: -80.156 Base-Backbone interact. energy: -0.012 local terms energy: -86.343540 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -253.996358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.996358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.048863 (E_RNA) where: Base-Base interactions energy: -180.834 where: short stacking energy: -82.216 Base-Backbone interact. energy: -0.013 local terms energy: -84.201894 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 11.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -250.944035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.944035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.726335 (E_RNA) where: Base-Base interactions energy: -177.667 where: short stacking energy: -78.715 Base-Backbone interact. energy: -0.051 local terms energy: -83.008344 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -243.241207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.241207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.347092 (E_RNA) where: Base-Base interactions energy: -178.995 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.002 local terms energy: -73.350749 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -228.342974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.342974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.596643 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -70.640 Base-Backbone interact. energy: -0.022 local terms energy: -82.765671 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -219.676766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.676766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.773171 (E_RNA) where: Base-Base interactions energy: -153.066 where: short stacking energy: -71.904 Base-Backbone interact. energy: -0.102 local terms energy: -76.605306 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -213.392720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.392720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.380338 (E_RNA) where: Base-Base interactions energy: -158.559 where: short stacking energy: -66.799 Base-Backbone interact. energy: -0.011 local terms energy: -63.810780 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -286.856830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.856830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.778289 (E_RNA) where: Base-Base interactions energy: -201.971 where: short stacking energy: -85.952 Base-Backbone interact. energy: -0.021 local terms energy: -93.785806 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 8.921 (S_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: 476 Temperature: 0.950000 Total energy: -269.456556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.456556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.840824 (E_RNA) where: Base-Base interactions energy: -188.330 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.011 local terms energy: -90.499522 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -264.535379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.535379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.088416 (E_RNA) where: Base-Base interactions energy: -190.866 where: short stacking energy: -79.988 Base-Backbone interact. energy: -0.026 local terms energy: -82.196782 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -253.727970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.727970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.227515 (E_RNA) where: Base-Base interactions energy: -176.734 where: short stacking energy: -70.329 Base-Backbone interact. energy: -0.005 local terms energy: -87.488404 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 10.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -253.176873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.176873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.443113 (E_RNA) where: Base-Base interactions energy: -179.969 where: short stacking energy: -82.471 Base-Backbone interact. energy: -0.573 local terms energy: -81.900773 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -249.980175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.980175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.293588 (E_RNA) where: Base-Base interactions energy: -196.747 where: short stacking energy: -77.175 Base-Backbone interact. energy: -0.002 local terms energy: -62.544422 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -2.921 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -238.909258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.909258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.371866 (E_RNA) where: Base-Base interactions energy: -168.168 where: short stacking energy: -73.061 Base-Backbone interact. energy: -0.003 local terms energy: -78.201510 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -226.787220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.787220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.601056 (E_RNA) where: Base-Base interactions energy: -161.393 where: short stacking energy: -66.876 Base-Backbone interact. energy: -0.010 local terms energy: -74.197793 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 8.814 (S_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: 476 Temperature: 1.300000 Total energy: -232.524358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.524358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.302063 (E_RNA) where: Base-Base interactions energy: -169.201 where: short stacking energy: -70.777 Base-Backbone interact. energy: -0.227 local terms energy: -73.873319 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 10.778 (S_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: 476 Temperature: 1.350000 Total energy: -229.142503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.142503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.840170 (E_RNA) where: Base-Base interactions energy: -166.527 where: short stacking energy: -74.866 Base-Backbone interact. energy: -0.015 local terms energy: -73.298592 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 10.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -284.708410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.708410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.759952 (E_RNA) where: Base-Base interactions energy: -207.255 where: short stacking energy: -87.969 Base-Backbone interact. energy: -0.021 local terms energy: -86.483709 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 9.052 (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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -278.313741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.313741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.995426 (E_RNA) where: Base-Base interactions energy: -203.118 where: short stacking energy: -86.733 Base-Backbone interact. energy: -0.001 local terms energy: -84.876348 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 9.682 (S_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: 477 Temperature: 1.000000 Total energy: -267.160866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.160866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.170018 (E_RNA) where: Base-Base interactions energy: -187.976 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.010 local terms energy: -88.184411 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 9.009 (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: 477 Temperature: 1.050000 Total energy: -274.474830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.474830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.487506 (E_RNA) where: Base-Base interactions energy: -199.702 where: short stacking energy: -82.290 Base-Backbone interact. energy: -0.288 local terms energy: -83.497541 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 9.013 (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: 477 Temperature: 1.100000 Total energy: -263.638649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.638649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.198215 (E_RNA) where: Base-Base interactions energy: -200.149 where: short stacking energy: -86.403 Base-Backbone interact. energy: -0.017 local terms energy: -73.031585 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 9.560 (S_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: 477 Temperature: 1.150000 Total energy: -255.690798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.690798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.552478 (E_RNA) where: Base-Base interactions energy: -183.835 where: short stacking energy: -73.145 Base-Backbone interact. energy: -0.044 local terms energy: -81.673206 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 9.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -232.835338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.835338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.840519 (E_RNA) where: Base-Base interactions energy: -161.496 where: short stacking energy: -73.016 Base-Backbone interact. energy: -0.048 local terms energy: -80.296833 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 9.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -250.342450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.342450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.833500 (E_RNA) where: Base-Base interactions energy: -186.929 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.005 local terms energy: -72.899192 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -234.691601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.691601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.250335 (E_RNA) where: Base-Base interactions energy: -166.923 where: short stacking energy: -70.675 Base-Backbone interact. energy: -0.000 local terms energy: -78.327306 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 10.559 (S_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: 477 Temperature: 1.350000 Total energy: -215.541376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.541376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.861195 (E_RNA) where: Base-Base interactions energy: -161.774 where: short stacking energy: -57.751 Base-Backbone interact. energy: -0.003 local terms energy: -65.083459 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 11.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -272.539759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.539759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.735656 (E_RNA) where: Base-Base interactions energy: -201.094 where: short stacking energy: -86.619 Base-Backbone interact. energy: -0.002 local terms energy: -80.639900 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 9.196 (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: 478 Temperature: 0.950000 Total energy: -282.709129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.709129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896709 (E_RNA) where: Base-Base interactions energy: -209.151 where: short stacking energy: -86.718 Base-Backbone interact. energy: -0.044 local terms energy: -82.701600 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 9.188 (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: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -268.490944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.490944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.076741 (E_RNA) where: Base-Base interactions energy: -198.336 where: short stacking energy: -85.203 Base-Backbone interact. energy: -0.011 local terms energy: -79.729145 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -257.989433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.989433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.664726 (E_RNA) where: Base-Base interactions energy: -181.867 where: short stacking energy: -69.174 Base-Backbone interact. energy: -0.019 local terms energy: -83.779412 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 7.675 (S_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: 478 Temperature: 1.100000 Total energy: -251.128904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.128904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.673804 (E_RNA) where: Base-Base interactions energy: -175.170 where: short stacking energy: -79.109 Base-Backbone interact. energy: 0.085 local terms energy: -85.588712 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 9.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -244.495507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.495507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.333825 (E_RNA) where: Base-Base interactions energy: -180.315 where: short stacking energy: -75.208 Base-Backbone interact. energy: -0.016 local terms energy: -73.002056 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 8.838 (S_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: 478 Temperature: 1.200000 Total energy: -241.613283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.613283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.687834 (E_RNA) where: Base-Base interactions energy: -181.830 where: short stacking energy: -79.564 Base-Backbone interact. energy: -0.033 local terms energy: -72.824261 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 13.075 (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: 478 Temperature: 1.250000 Total energy: -231.701799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.701799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.860430 (E_RNA) where: Base-Base interactions energy: -167.600 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.181 local terms energy: -76.079515 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 12.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -225.487133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.487133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.267388 (E_RNA) where: Base-Base interactions energy: -161.212 where: short stacking energy: -67.293 Base-Backbone interact. energy: -0.421 local terms energy: -73.633798 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -225.638151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.638151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.665687 (E_RNA) where: Base-Base interactions energy: -164.981 where: short stacking energy: -66.639 Base-Backbone interact. energy: 0.161 local terms energy: -69.845248 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -11.023 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -282.279754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.279754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.154868 (E_RNA) where: Base-Base interactions energy: -199.341 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.002 local terms energy: -92.811803 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -278.619988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.619988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.389481 (E_RNA) where: Base-Base interactions energy: -203.667 where: short stacking energy: -75.970 Base-Backbone interact. energy: -0.047 local terms energy: -84.675738 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -256.666573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.666573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.838360 (E_RNA) where: Base-Base interactions energy: -180.793 where: short stacking energy: -80.647 Base-Backbone interact. energy: -0.000 local terms energy: -85.044574 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -257.182663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.182663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.146175 (E_RNA) where: Base-Base interactions energy: -174.755 where: short stacking energy: -68.838 Base-Backbone interact. energy: -0.151 local terms energy: -91.240613 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 8.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -253.825137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.825137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.945325 (E_RNA) where: Base-Base interactions energy: -182.062 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.001 local terms energy: -80.882427 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -247.210415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.210415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.049185 (E_RNA) where: Base-Base interactions energy: -182.236 where: short stacking energy: -85.844 Base-Backbone interact. energy: -0.048 local terms energy: -73.765390 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 8.839 (S_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: 479 Temperature: 1.200000 Total energy: -249.478248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.478248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.247692 (E_RNA) where: Base-Base interactions energy: -178.107 where: short stacking energy: -78.241 Base-Backbone interact. energy: -0.152 local terms energy: -80.988382 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -237.870093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.870093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.661713 (E_RNA) where: Base-Base interactions energy: -175.049 where: short stacking energy: -75.991 Base-Backbone interact. energy: -0.000 local terms energy: -72.612171 where: bonds (distance) C4'-P energy: -6.548 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -237.197235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.197235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.703607 (E_RNA) where: Base-Base interactions energy: -178.338 where: short stacking energy: -63.760 Base-Backbone interact. energy: -0.002 local terms energy: -67.363404 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -215.335625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.335625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.149986 (E_RNA) where: Base-Base interactions energy: -153.846 where: short stacking energy: -62.114 Base-Backbone interact. energy: -0.261 local terms energy: -71.042087 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -286.170330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.170330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.790813 (E_RNA) where: Base-Base interactions energy: -208.510 where: short stacking energy: -87.878 Base-Backbone interact. energy: -0.002 local terms energy: -87.278800 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -267.687773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.687773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.787376 (E_RNA) where: Base-Base interactions energy: -193.462 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.028 local terms energy: -83.297452 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 9.100 (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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -273.182408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.182408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.325199 (E_RNA) where: Base-Base interactions energy: -193.311 where: short stacking energy: -79.053 Base-Backbone interact. energy: -0.013 local terms energy: -90.001079 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -255.875006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.875006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.727188 (E_RNA) where: Base-Base interactions energy: -182.692 where: short stacking energy: -83.509 Base-Backbone interact. energy: -0.003 local terms energy: -82.032726 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -262.236631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.236631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.619013 (E_RNA) where: Base-Base interactions energy: -183.928 where: short stacking energy: -85.451 Base-Backbone interact. energy: -0.020 local terms energy: -87.671207 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 9.382 (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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -248.588748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.588748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.802447 (E_RNA) where: Base-Base interactions energy: -173.836 where: short stacking energy: -77.024 Base-Backbone interact. energy: -0.092 local terms energy: -83.874730 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -240.528131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.528131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.369239 (E_RNA) where: Base-Base interactions energy: -168.707 where: short stacking energy: -72.488 Base-Backbone interact. energy: -0.442 local terms energy: -79.220295 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 7.841 (S_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: 480 Temperature: 1.250000 Total energy: -242.020563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.020563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.509628 (E_RNA) where: Base-Base interactions energy: -166.654 where: short stacking energy: -75.493 Base-Backbone interact. energy: -0.001 local terms energy: -84.853887 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -225.083509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.083509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.695191 (E_RNA) where: Base-Base interactions energy: -160.135 where: short stacking energy: -62.837 Base-Backbone interact. energy: -0.078 local terms energy: -75.482193 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 10.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -220.094447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.094447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.012105 (E_RNA) where: Base-Base interactions energy: -151.496 where: short stacking energy: -58.159 Base-Backbone interact. energy: -0.021 local terms energy: -76.494459 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -285.147331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.147331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.775423 (E_RNA) where: Base-Base interactions energy: -207.805 where: short stacking energy: -85.825 Base-Backbone interact. energy: -0.052 local terms energy: -86.918963 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -269.233146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.233146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.663417 (E_RNA) where: Base-Base interactions energy: -190.038 where: short stacking energy: -84.614 Base-Backbone interact. energy: -0.006 local terms energy: -88.619337 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -260.779660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.779660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.658036 (E_RNA) where: Base-Base interactions energy: -183.229 where: short stacking energy: -80.778 Base-Backbone interact. energy: -0.094 local terms energy: -86.334901 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -258.012020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.012020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.070199 (E_RNA) where: Base-Base interactions energy: -182.981 where: short stacking energy: -76.519 Base-Backbone interact. energy: -0.000 local terms energy: -85.088882 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 10.058 (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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -242.979743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.979743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.242837 (E_RNA) where: Base-Base interactions energy: -170.710 where: short stacking energy: -75.333 Base-Backbone interact. energy: -0.078 local terms energy: -81.454816 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -242.014860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.014860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.788823 (E_RNA) where: Base-Base interactions energy: -163.517 where: short stacking energy: -69.962 Base-Backbone interact. energy: -0.101 local terms energy: -88.170863 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -223.194782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.194782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.473398 (E_RNA) where: Base-Base interactions energy: -157.418 where: short stacking energy: -69.133 Base-Backbone interact. energy: -0.390 local terms energy: -75.665872 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -238.077835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.077835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.192434 (E_RNA) where: Base-Base interactions energy: -166.974 where: short stacking energy: -74.470 Base-Backbone interact. energy: -0.002 local terms energy: -81.217311 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 10.115 (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: 481 Temperature: 1.300000 Total energy: -223.631783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.631783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.571279 (E_RNA) where: Base-Base interactions energy: -156.268 where: short stacking energy: -65.637 Base-Backbone interact. energy: -0.412 local terms energy: -74.890817 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 7.939 (S_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: 481 Temperature: 1.350000 Total energy: -204.787143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.787143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.324519 (E_RNA) where: Base-Base interactions energy: -142.589 where: short stacking energy: -67.896 Base-Backbone interact. energy: -0.099 local terms energy: -72.636057 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -9.415 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 10.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -286.215330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.215330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.536594 (E_RNA) where: Base-Base interactions energy: -212.388 where: short stacking energy: -86.817 Base-Backbone interact. energy: -0.317 local terms energy: -82.831157 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -264.984606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.984606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.505753 (E_RNA) where: Base-Base interactions energy: -178.072 where: short stacking energy: -77.357 Base-Backbone interact. energy: -0.009 local terms energy: -95.424431 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -263.522022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.522022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.500032 (E_RNA) where: Base-Base interactions energy: -185.410 where: short stacking energy: -78.557 Base-Backbone interact. energy: -0.002 local terms energy: -87.088917 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 8.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -261.007637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.007637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.149236 (E_RNA) where: Base-Base interactions energy: -183.661 where: short stacking energy: -81.516 Base-Backbone interact. energy: -0.002 local terms energy: -86.486367 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -254.650124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.650124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.060056 (E_RNA) where: Base-Base interactions energy: -182.475 where: short stacking energy: -78.071 Base-Backbone interact. energy: -0.022 local terms energy: -82.563895 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -249.413944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.413944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.878736 (E_RNA) where: Base-Base interactions energy: -176.718 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.001 local terms energy: -83.160018 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 10.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -236.734969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.734969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.893814 (E_RNA) where: Base-Base interactions energy: -169.638 where: short stacking energy: -70.970 Base-Backbone interact. energy: -0.014 local terms energy: -76.242206 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -226.154463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.154463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.442588 (E_RNA) where: Base-Base interactions energy: -163.832 where: short stacking energy: -73.176 Base-Backbone interact. energy: -0.004 local terms energy: -70.606855 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -227.043097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.043097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.602666 (E_RNA) where: Base-Base interactions energy: -166.616 where: short stacking energy: -77.794 Base-Backbone interact. energy: -0.107 local terms energy: -69.879265 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -9.828 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -198.024752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.024752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.780808 (E_RNA) where: Base-Base interactions energy: -148.337 where: short stacking energy: -56.684 Base-Backbone interact. energy: -0.006 local terms energy: -61.438479 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -9.669 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 11.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -287.094893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.094893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.516872 (E_RNA) where: Base-Base interactions energy: -207.037 where: short stacking energy: -86.941 Base-Backbone interact. energy: -0.001 local terms energy: -89.478710 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -274.496257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.496257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.232334 (E_RNA) where: Base-Base interactions energy: -192.146 where: short stacking energy: -78.555 Base-Backbone interact. energy: -0.000 local terms energy: -91.085819 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 8.736 (S_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: 483 Temperature: 1.000000 Total energy: -271.663119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.663119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.884787 (E_RNA) where: Base-Base interactions energy: -195.950 where: short stacking energy: -85.042 Base-Backbone interact. energy: -0.001 local terms energy: -83.933242 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 8.222 (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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -267.511712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.511712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.382650 (E_RNA) where: Base-Base interactions energy: -201.645 where: short stacking energy: -81.837 Base-Backbone interact. energy: -0.006 local terms energy: -75.731748 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -266.436876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.436876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.839853 (E_RNA) where: Base-Base interactions energy: -189.080 where: short stacking energy: -78.226 Base-Backbone interact. energy: -0.001 local terms energy: -87.758701 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 10.403 (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: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -248.267355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.267355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.648049 (E_RNA) where: Base-Base interactions energy: -174.993 where: short stacking energy: -73.989 Base-Backbone interact. energy: -0.013 local terms energy: -82.641360 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 9.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -237.529487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.529487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.796075 (E_RNA) where: Base-Base interactions energy: -173.245 where: short stacking energy: -62.822 Base-Backbone interact. energy: -0.028 local terms energy: -73.522805 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -9.117 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -235.281862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.281862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.438876 (E_RNA) where: Base-Base interactions energy: -172.836 where: short stacking energy: -69.391 Base-Backbone interact. energy: -0.002 local terms energy: -72.600822 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -241.285763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.285763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.705011 (E_RNA) where: Base-Base interactions energy: -171.205 where: short stacking energy: -70.911 Base-Backbone interact. energy: -0.103 local terms energy: -79.397483 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -196.040874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.040874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.494925 (E_RNA) where: Base-Base interactions energy: -138.790 where: short stacking energy: -62.891 Base-Backbone interact. energy: -0.643 local terms energy: -67.062267 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 10.454 (S_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: 484 Temperature: 0.900000 Total energy: -271.306607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.306607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.846744 (E_RNA) where: Base-Base interactions energy: -190.579 where: short stacking energy: -83.655 Base-Backbone interact. energy: 0.166 local terms energy: -90.432908 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -283.535944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.535944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.788880 (E_RNA) where: Base-Base interactions energy: -207.358 where: short stacking energy: -88.615 Base-Backbone interact. energy: -0.019 local terms energy: -85.412717 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -278.513898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.513898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.377406 (E_RNA) where: Base-Base interactions energy: -204.953 where: short stacking energy: -83.136 Base-Backbone interact. energy: -1.312 local terms energy: -82.111897 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 9.864 (S_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: 484 Temperature: 1.050000 Total energy: -256.786954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.786954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.603422 (E_RNA) where: Base-Base interactions energy: -177.163 where: short stacking energy: -76.044 Base-Backbone interact. energy: -0.279 local terms energy: -89.160613 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 9.816 (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: 484 Temperature: 1.100000 Total energy: -262.115331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.115331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.585580 (E_RNA) where: Base-Base interactions energy: -184.628 where: short stacking energy: -77.888 Base-Backbone interact. energy: 0.658 local terms energy: -87.614842 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 9.470 (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: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -246.910631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.910631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.557706 (E_RNA) where: Base-Base interactions energy: -168.701 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.059 local terms energy: -87.797052 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 9.647 (S_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: 484 Temperature: 1.200000 Total energy: -241.929382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.929382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.555967 (E_RNA) where: Base-Base interactions energy: -183.812 where: short stacking energy: -85.850 Base-Backbone interact. energy: -0.001 local terms energy: -67.742531 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -5.267 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 9.627 (S_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: 484 Temperature: 1.250000 Total energy: -238.153655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.153655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.514146 (E_RNA) where: Base-Base interactions energy: -170.379 where: short stacking energy: -65.850 Base-Backbone interact. energy: -0.283 local terms energy: -76.851832 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 9.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -196.292884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.292884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.561132 (E_RNA) where: Base-Base interactions energy: -141.236 where: short stacking energy: -63.198 Base-Backbone interact. energy: -0.032 local terms energy: -66.293157 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 11.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -218.248149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.248149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.960504 (E_RNA) where: Base-Base interactions energy: -159.543 where: short stacking energy: -76.061 Base-Backbone interact. energy: -0.163 local terms energy: -69.255027 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -267.905204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.905204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.238768 (E_RNA) where: Base-Base interactions energy: -184.157 where: short stacking energy: -79.612 Base-Backbone interact. energy: -0.026 local terms energy: -93.055930 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -289.272836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.272836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.734077 (E_RNA) where: Base-Base interactions energy: -214.090 where: short stacking energy: -88.456 Base-Backbone interact. energy: -0.000 local terms energy: -84.643383 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 9.461 (S_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: 485 Temperature: 1.000000 Total energy: -268.884558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.884558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.453807 (E_RNA) where: Base-Base interactions energy: -196.070 where: short stacking energy: -79.868 Base-Backbone interact. energy: -0.133 local terms energy: -82.250578 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -251.376981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.376981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.205299 (E_RNA) where: Base-Base interactions energy: -176.288 where: short stacking energy: -71.530 Base-Backbone interact. energy: -0.781 local terms energy: -83.136286 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -255.880082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.880082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.290771 (E_RNA) where: Base-Base interactions energy: -181.114 where: short stacking energy: -77.144 Base-Backbone interact. energy: -0.100 local terms energy: -84.076575 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -231.250717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.250717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.719193 (E_RNA) where: Base-Base interactions energy: -162.451 where: short stacking energy: -72.065 Base-Backbone interact. energy: -1.009 local terms energy: -78.259292 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -249.755553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.755553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.472822 (E_RNA) where: Base-Base interactions energy: -182.502 where: short stacking energy: -75.044 Base-Backbone interact. energy: -0.001 local terms energy: -76.969850 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 9.717 (S_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: -234.825189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.825189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.506072 (E_RNA) where: Base-Base interactions energy: -163.113 where: short stacking energy: -60.450 Base-Backbone interact. energy: -0.128 local terms energy: -81.265099 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -229.064936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.064936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.347445 (E_RNA) where: Base-Base interactions energy: -160.934 where: short stacking energy: -70.361 Base-Backbone interact. energy: -0.135 local terms energy: -77.278239 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -215.534305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.534305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.351832 (E_RNA) where: Base-Base interactions energy: -151.786 where: short stacking energy: -65.423 Base-Backbone interact. energy: -0.156 local terms energy: -72.410066 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 8.818 (S_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: 486 Temperature: 0.900000 Total energy: -291.504789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.504789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.891354 (E_RNA) where: Base-Base interactions energy: -213.546 where: short stacking energy: -89.589 Base-Backbone interact. energy: -0.006 local terms energy: -87.338880 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -266.342925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.342925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.604283 (E_RNA) where: Base-Base interactions energy: -188.700 where: short stacking energy: -81.069 Base-Backbone interact. energy: -0.090 local terms energy: -86.814618 where: bonds (distance) C4'-P energy: -9.159 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 9.261 (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: 486 Temperature: 1.000000 Total energy: -257.460560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.460560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.574782 (E_RNA) where: Base-Base interactions energy: -176.344 where: short stacking energy: -76.964 Base-Backbone interact. energy: -0.002 local terms energy: -91.229405 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 10.114 (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: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -257.873652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.873652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.046161 (E_RNA) where: Base-Base interactions energy: -187.088 where: short stacking energy: -86.348 Base-Backbone interact. energy: -0.003 local terms energy: -81.955135 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 11.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -233.987593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.987593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.835543 (E_RNA) where: Base-Base interactions energy: -174.448 where: short stacking energy: -77.259 Base-Backbone interact. energy: -0.097 local terms energy: -70.290163 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 10.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -249.144533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.144533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.253416 (E_RNA) where: Base-Base interactions energy: -180.036 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.001 local terms energy: -78.216370 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 9.109 (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: 486 Temperature: 1.200000 Total energy: -241.763360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.763360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.276526 (E_RNA) where: Base-Base interactions energy: -168.936 where: short stacking energy: -74.733 Base-Backbone interact. energy: -0.099 local terms energy: -82.242039 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -240.993299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.993299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.915398 (E_RNA) where: Base-Base interactions energy: -176.346 where: short stacking energy: -77.499 Base-Backbone interact. energy: -0.280 local terms energy: -73.289496 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -217.537548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.537548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.744785 (E_RNA) where: Base-Base interactions energy: -155.681 where: short stacking energy: -64.541 Base-Backbone interact. energy: 2.041 local terms energy: -73.104759 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -204.940926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.940926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.039451 (E_RNA) where: Base-Base interactions energy: -148.296 where: short stacking energy: -60.982 Base-Backbone interact. energy: -0.047 local terms energy: -66.696176 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 10.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -277.087335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.087335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.032908 (E_RNA) where: Base-Base interactions energy: -200.294 where: short stacking energy: -89.162 Base-Backbone interact. energy: -0.048 local terms energy: -85.690762 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 8.946 (S_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: 487 Temperature: 0.950000 Total energy: -266.706878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.706878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.512567 (E_RNA) where: Base-Base interactions energy: -179.569 where: short stacking energy: -78.340 Base-Backbone interact. energy: -0.562 local terms energy: -96.382219 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 9.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -267.146877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.146877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.372823 (E_RNA) where: Base-Base interactions energy: -187.032 where: short stacking energy: -75.838 Base-Backbone interact. energy: 0.985 local terms energy: -89.326293 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -263.522899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.522899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.830108 (E_RNA) where: Base-Base interactions energy: -184.046 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.095 local terms energy: -89.689580 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -243.479565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.479565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.901864 (E_RNA) where: Base-Base interactions energy: -176.813 where: short stacking energy: -75.716 Base-Backbone interact. energy: -0.041 local terms energy: -77.047550 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 10.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -253.572252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.572252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.099391 (E_RNA) where: Base-Base interactions energy: -178.528 where: short stacking energy: -73.668 Base-Backbone interact. energy: -0.000 local terms energy: -83.570544 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -252.449615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.449615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.314476 (E_RNA) where: Base-Base interactions energy: -178.249 where: short stacking energy: -71.797 Base-Backbone interact. energy: -0.114 local terms energy: -83.951408 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 9.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -222.475775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.475775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.876332 (E_RNA) where: Base-Base interactions energy: -156.508 where: short stacking energy: -69.253 Base-Backbone interact. energy: -0.448 local terms energy: -74.920267 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -10.076 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -209.320857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.320857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.527366 (E_RNA) where: Base-Base interactions energy: -154.935 where: short stacking energy: -67.165 Base-Backbone interact. energy: -0.066 local terms energy: -61.526309 where: bonds (distance) C4'-P energy: -5.806 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -222.690043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.690043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.374664 (E_RNA) where: Base-Base interactions energy: -163.067 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.057 local terms energy: -69.250772 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -9.860 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 9.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -270.285924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.285924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.327489 (E_RNA) where: Base-Base interactions energy: -187.574 where: short stacking energy: -76.364 Base-Backbone interact. energy: -0.042 local terms energy: -90.711618 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 8.042 (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: 488 Temperature: 0.950000 Total energy: -280.210696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.210696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.143153 (E_RNA) where: Base-Base interactions energy: -207.334 where: short stacking energy: -85.948 Base-Backbone interact. energy: -0.099 local terms energy: -82.710272 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 9.932 (S_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: 488 Temperature: 1.000000 Total energy: -265.903802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.903802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.988155 (E_RNA) where: Base-Base interactions energy: -194.862 where: short stacking energy: -81.353 Base-Backbone interact. energy: -0.107 local terms energy: -82.018779 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -257.066212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.066212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.944511 (E_RNA) where: Base-Base interactions energy: -180.793 where: short stacking energy: -73.124 Base-Backbone interact. energy: -0.000 local terms energy: -85.150764 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -261.182670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.182670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.756050 (E_RNA) where: Base-Base interactions energy: -186.290 where: short stacking energy: -74.397 Base-Backbone interact. energy: -0.001 local terms energy: -84.465002 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 9.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -240.909213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.909213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.674251 (E_RNA) where: Base-Base interactions energy: -174.866 where: short stacking energy: -69.871 Base-Backbone interact. energy: -0.093 local terms energy: -76.715804 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 10.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -250.033202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.033202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.437938 (E_RNA) where: Base-Base interactions energy: -174.629 where: short stacking energy: -73.948 Base-Backbone interact. energy: -0.117 local terms energy: -83.692697 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -216.899146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.899146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.090716 (E_RNA) where: Base-Base interactions energy: -151.140 where: short stacking energy: -60.225 Base-Backbone interact. energy: -0.012 local terms energy: -75.938371 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 10.192 (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: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -241.460637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.460637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.218672 (E_RNA) where: Base-Base interactions energy: -174.558 where: short stacking energy: -77.460 Base-Backbone interact. energy: -0.010 local terms energy: -76.650935 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -217.541605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.541605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.218079 (E_RNA) where: Base-Base interactions energy: -156.102 where: short stacking energy: -58.807 Base-Backbone interact. energy: -0.565 local terms energy: -70.550720 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -290.664315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.664315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.951669 (E_RNA) where: Base-Base interactions energy: -213.080 where: short stacking energy: -90.205 Base-Backbone interact. energy: -0.009 local terms energy: -87.862594 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 10.287 (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: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -265.636825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.636825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.851212 (E_RNA) where: Base-Base interactions energy: -191.786 where: short stacking energy: -75.848 Base-Backbone interact. energy: -0.009 local terms energy: -84.056040 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 10.214 (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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -265.114082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.114082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.051650 (E_RNA) where: Base-Base interactions energy: -193.308 where: short stacking energy: -83.620 Base-Backbone interact. energy: -0.129 local terms energy: -81.614816 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -277.298128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.298128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.755018 (E_RNA) where: Base-Base interactions energy: -200.286 where: short stacking energy: -83.799 Base-Backbone interact. energy: -0.066 local terms energy: -85.403169 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 8.457 (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: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -253.409212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.409212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.892976 (E_RNA) where: Base-Base interactions energy: -182.649 where: short stacking energy: -79.796 Base-Backbone interact. energy: -0.000 local terms energy: -80.244152 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 9.484 (S_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: 489 Temperature: 1.150000 Total energy: -241.054029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.054029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.062927 (E_RNA) where: Base-Base interactions energy: -170.990 where: short stacking energy: -71.024 Base-Backbone interact. energy: 0.431 local terms energy: -80.504022 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 10.009 (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: 489 Temperature: 1.200000 Total energy: -247.090141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.090141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.727032 (E_RNA) where: Base-Base interactions energy: -179.968 where: short stacking energy: -76.369 Base-Backbone interact. energy: -0.002 local terms energy: -76.756793 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 9.637 (S_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: 489 Temperature: 1.250000 Total energy: -240.645614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.645614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.847361 (E_RNA) where: Base-Base interactions energy: -170.906 where: short stacking energy: -74.453 Base-Backbone interact. energy: -0.100 local terms energy: -79.841917 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 10.202 (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: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -222.759520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.759520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.730508 (E_RNA) where: Base-Base interactions energy: -174.370 where: short stacking energy: -68.705 Base-Backbone interact. energy: -0.153 local terms energy: -57.207611 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -229.383153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.383153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.180226 (E_RNA) where: Base-Base interactions energy: -160.758 where: short stacking energy: -65.447 Base-Backbone interact. energy: -0.001 local terms energy: -78.421186 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -287.868054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.868054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.483734 (E_RNA) where: Base-Base interactions energy: -207.758 where: short stacking energy: -87.401 Base-Backbone interact. energy: -0.182 local terms energy: -89.543760 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 9.616 (S_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: 490 Temperature: 0.950000 Total energy: -268.124673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.124673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.403512 (E_RNA) where: Base-Base interactions energy: -193.114 where: short stacking energy: -82.560 Base-Backbone interact. energy: -0.004 local terms energy: -86.285252 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 11.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -278.267027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.267027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.526559 (E_RNA) where: Base-Base interactions energy: -201.362 where: short stacking energy: -80.525 Base-Backbone interact. energy: -0.158 local terms energy: -86.006296 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 9.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -264.118690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.118690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.709798 (E_RNA) where: Base-Base interactions energy: -192.544 where: short stacking energy: -78.800 Base-Backbone interact. energy: -0.002 local terms energy: -80.164262 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 8.591 (S_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: 490 Temperature: 1.100000 Total energy: -230.637174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.637174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.593123 (E_RNA) where: Base-Base interactions energy: -157.192 where: short stacking energy: -58.033 Base-Backbone interact. energy: -0.118 local terms energy: -84.282673 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 10.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -242.985361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.985361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.872658 (E_RNA) where: Base-Base interactions energy: -169.445 where: short stacking energy: -67.450 Base-Backbone interact. energy: -0.781 local terms energy: -82.646896 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 9.887 (S_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: 490 Temperature: 1.200000 Total energy: -251.547213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.547213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.617452 (E_RNA) where: Base-Base interactions energy: -181.647 where: short stacking energy: -72.663 Base-Backbone interact. energy: -0.000 local terms energy: -79.970453 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 10.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -229.435524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.435524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.051971 (E_RNA) where: Base-Base interactions energy: -161.020 where: short stacking energy: -67.668 Base-Backbone interact. energy: -0.098 local terms energy: -78.933404 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -231.233258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.233258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.914006 (E_RNA) where: Base-Base interactions energy: -162.921 where: short stacking energy: -68.909 Base-Backbone interact. energy: -0.002 local terms energy: -76.990946 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -219.691202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.691202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.278600 (E_RNA) where: Base-Base interactions energy: -160.389 where: short stacking energy: -69.737 Base-Backbone interact. energy: -0.037 local terms energy: -68.852589 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -288.603259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.603259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.486460 (E_RNA) where: Base-Base interactions energy: -207.971 where: short stacking energy: -88.941 Base-Backbone interact. energy: -0.004 local terms energy: -89.511426 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 8.883 (S_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: 491 Temperature: 0.950000 Total energy: -279.049703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.049703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.275840 (E_RNA) where: Base-Base interactions energy: -198.991 where: short stacking energy: -81.327 Base-Backbone interact. energy: -0.000 local terms energy: -89.284270 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 9.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -259.574137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.574137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.798334 (E_RNA) where: Base-Base interactions energy: -182.490 where: short stacking energy: -77.992 Base-Backbone interact. energy: -0.251 local terms energy: -87.056831 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 10.224 (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: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -251.448376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.448376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.231415 (E_RNA) where: Base-Base interactions energy: -173.172 where: short stacking energy: -71.250 Base-Backbone interact. energy: -0.087 local terms energy: -86.972951 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 8.783 (S_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: -252.851386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.851386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.089266 (E_RNA) where: Base-Base interactions energy: -175.089 where: short stacking energy: -75.345 Base-Backbone interact. energy: -0.001 local terms energy: -86.998925 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 9.238 (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: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -252.507238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.507238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.422833 (E_RNA) where: Base-Base interactions energy: -172.166 where: short stacking energy: -72.397 Base-Backbone interact. energy: -0.000 local terms energy: -89.256479 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 8.916 (S_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: 491 Temperature: 1.200000 Total energy: -239.145368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.145368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.638659 (E_RNA) where: Base-Base interactions energy: -166.364 where: short stacking energy: -69.932 Base-Backbone interact. energy: -0.011 local terms energy: -83.263475 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 10.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -244.975289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.975289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.064660 (E_RNA) where: Base-Base interactions energy: -176.016 where: short stacking energy: -83.112 Base-Backbone interact. energy: 1.989 local terms energy: -81.037563 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 10.089 (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: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -229.813822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.813822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.883928 (E_RNA) where: Base-Base interactions energy: -164.062 where: short stacking energy: -63.287 Base-Backbone interact. energy: -0.041 local terms energy: -74.781497 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -217.835731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.835731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.611190 (E_RNA) where: Base-Base interactions energy: -164.203 where: short stacking energy: -71.483 Base-Backbone interact. energy: -0.145 local terms energy: -63.263933 where: bonds (distance) C4'-P energy: -9.445 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 9.775 (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: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -285.510021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.510021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.028369 (E_RNA) where: Base-Base interactions energy: -207.881 where: short stacking energy: -86.912 Base-Backbone interact. energy: -0.013 local terms energy: -86.134165 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -275.959179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.959179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.053892 (E_RNA) where: Base-Base interactions energy: -209.501 where: short stacking energy: -92.099 Base-Backbone interact. energy: -0.214 local terms energy: -75.338900 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -3.433 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -275.578827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.578827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.934574 (E_RNA) where: Base-Base interactions energy: -206.386 where: short stacking energy: -87.140 Base-Backbone interact. energy: -0.003 local terms energy: -78.545526 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -261.560029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.560029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.404901 (E_RNA) where: Base-Base interactions energy: -185.372 where: short stacking energy: -79.859 Base-Backbone interact. energy: -0.001 local terms energy: -86.032216 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -248.177854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.177854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.116747 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -62.588 Base-Backbone interact. energy: -0.039 local terms energy: -79.508814 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 9.939 (S_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: 492 Temperature: 1.150000 Total energy: -244.896008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.896008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.757104 (E_RNA) where: Base-Base interactions energy: -175.285 where: short stacking energy: -75.308 Base-Backbone interact. energy: 0.865 local terms energy: -80.337827 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 9.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -237.943016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.943016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.289513 (E_RNA) where: Base-Base interactions energy: -167.113 where: short stacking energy: -83.661 Base-Backbone interact. energy: -0.038 local terms energy: -79.139066 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -228.331142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.331142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.670397 (E_RNA) where: Base-Base interactions energy: -159.629 where: short stacking energy: -72.562 Base-Backbone interact. energy: -0.322 local terms energy: -78.719047 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -231.085150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.085150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.153012 (E_RNA) where: Base-Base interactions energy: -161.191 where: short stacking energy: -75.221 Base-Backbone interact. energy: -0.103 local terms energy: -77.858897 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 8.068 (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: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -205.570151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.570151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.202685 (E_RNA) where: Base-Base interactions energy: -140.730 where: short stacking energy: -63.520 Base-Backbone interact. energy: -0.170 local terms energy: -75.302456 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 10.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -284.873494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.873494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.952330 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -88.110 Base-Backbone interact. energy: -0.235 local terms energy: -88.487274 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -276.577037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.577037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.127833 (E_RNA) where: Base-Base interactions energy: -198.689 where: short stacking energy: -84.148 Base-Backbone interact. energy: -0.170 local terms energy: -88.268499 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 10.551 (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: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -278.702216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.702216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.565581 (E_RNA) where: Base-Base interactions energy: -205.017 where: short stacking energy: -85.762 Base-Backbone interact. energy: -0.003 local terms energy: -83.545866 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 9.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -264.565351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.565351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.172511 (E_RNA) where: Base-Base interactions energy: -188.929 where: short stacking energy: -81.262 Base-Backbone interact. energy: -0.012 local terms energy: -86.231418 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -253.217305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.217305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.449423 (E_RNA) where: Base-Base interactions energy: -187.471 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.001 local terms energy: -74.977417 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 9.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -245.974419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.974419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.317868 (E_RNA) where: Base-Base interactions energy: -173.154 where: short stacking energy: -77.023 Base-Backbone interact. energy: -0.001 local terms energy: -83.162664 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 10.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -243.055598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.055598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.336603 (E_RNA) where: Base-Base interactions energy: -167.307 where: short stacking energy: -74.093 Base-Backbone interact. energy: -0.095 local terms energy: -83.934552 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -227.102756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.102756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.043764 (E_RNA) where: Base-Base interactions energy: -159.319 where: short stacking energy: -68.521 Base-Backbone interact. energy: -0.002 local terms energy: -80.721858 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 12.941 (S_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: 493 Temperature: 1.300000 Total energy: -237.874100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.874100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.171571 (E_RNA) where: Base-Base interactions energy: -169.751 where: short stacking energy: -70.254 Base-Backbone interact. energy: -0.056 local terms energy: -78.364230 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 10.297 (S_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: 493 Temperature: 1.350000 Total energy: -224.185091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.185091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.023000 (E_RNA) where: Base-Base interactions energy: -161.159 where: short stacking energy: -65.658 Base-Backbone interact. energy: -0.033 local terms energy: -73.830818 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 10.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -283.902757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.902757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.042315 (E_RNA) where: Base-Base interactions energy: -204.842 where: short stacking energy: -88.653 Base-Backbone interact. energy: -0.031 local terms energy: -88.168838 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -279.538149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.538149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.904567 (E_RNA) where: Base-Base interactions energy: -204.206 where: short stacking energy: -86.428 Base-Backbone interact. energy: -0.028 local terms energy: -84.669723 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -266.283624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.283624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.696448 (E_RNA) where: Base-Base interactions energy: -191.329 where: short stacking energy: -81.474 Base-Backbone interact. energy: -0.017 local terms energy: -84.350683 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -255.137376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.137376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.993159 (E_RNA) where: Base-Base interactions energy: -179.081 where: short stacking energy: -79.217 Base-Backbone interact. energy: -0.006 local terms energy: -84.905694 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 8.856 (S_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: 494 Temperature: 1.100000 Total energy: -250.208009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.208009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.353771 (E_RNA) where: Base-Base interactions energy: -172.316 where: short stacking energy: -80.485 Base-Backbone interact. energy: -0.000 local terms energy: -87.037784 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 9.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -262.525659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.525659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.103373 (E_RNA) where: Base-Base interactions energy: -193.335 where: short stacking energy: -81.600 Base-Backbone interact. energy: -0.029 local terms energy: -77.740271 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -242.053619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.053619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.396541 (E_RNA) where: Base-Base interactions energy: -169.639 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.145 local terms energy: -82.613065 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 10.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -214.660391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.660391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.644219 (E_RNA) where: Base-Base interactions energy: -168.400 where: short stacking energy: -66.958 Base-Backbone interact. energy: -0.015 local terms energy: -55.229529 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -1.215 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -210.749894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.749894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.297007 (E_RNA) where: Base-Base interactions energy: -153.831 where: short stacking energy: -65.117 Base-Backbone interact. energy: -0.044 local terms energy: -66.422489 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -197.031468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.031468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.928574 (E_RNA) where: Base-Base interactions energy: -145.155 where: short stacking energy: -70.641 Base-Backbone interact. energy: -0.152 local terms energy: -62.622040 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -5.866 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 10.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -277.695960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.695960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.465930 (E_RNA) where: Base-Base interactions energy: -210.974 where: short stacking energy: -88.403 Base-Backbone interact. energy: -0.058 local terms energy: -76.433711 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -265.469276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.469276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.941235 (E_RNA) where: Base-Base interactions energy: -197.126 where: short stacking energy: -80.994 Base-Backbone interact. energy: -0.010 local terms energy: -76.805770 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -267.515775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.515775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.565306 (E_RNA) where: Base-Base interactions energy: -198.977 where: short stacking energy: -86.906 Base-Backbone interact. energy: -0.014 local terms energy: -78.574648 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 10.050 (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: 495 Temperature: 1.050000 Total energy: -269.625468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.625468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.868956 (E_RNA) where: Base-Base interactions energy: -193.343 where: short stacking energy: -84.671 Base-Backbone interact. energy: -0.001 local terms energy: -86.525385 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 10.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -247.596211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.596211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.186470 (E_RNA) where: Base-Base interactions energy: -174.887 where: short stacking energy: -79.839 Base-Backbone interact. energy: 0.061 local terms energy: -81.361370 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -246.291152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.291152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.642658 (E_RNA) where: Base-Base interactions energy: -177.913 where: short stacking energy: -76.193 Base-Backbone interact. energy: -0.523 local terms energy: -78.205834 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -8.711 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 10.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -238.360868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.360868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.220597 (E_RNA) where: Base-Base interactions energy: -170.676 where: short stacking energy: -67.447 Base-Backbone interact. energy: -0.308 local terms energy: -76.236564 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -7.236 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -236.151314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.151314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.679973 (E_RNA) where: Base-Base interactions energy: -160.496 where: short stacking energy: -72.039 Base-Backbone interact. energy: -0.008 local terms energy: -84.176406 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 8.529 (S_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: -205.103929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.103929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.532304 (E_RNA) where: Base-Base interactions energy: -149.977 where: short stacking energy: -66.078 Base-Backbone interact. energy: -0.024 local terms energy: -64.531004 where: bonds (distance) C4'-P energy: -9.115 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -213.100996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.100996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.333483 (E_RNA) where: Base-Base interactions energy: -155.226 where: short stacking energy: -70.319 Base-Backbone interact. energy: -0.006 local terms energy: -68.101972 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -7.370 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -277.500949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.500949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.520630 (E_RNA) where: Base-Base interactions energy: -198.382 where: short stacking energy: -85.520 Base-Backbone interact. energy: -0.003 local terms energy: -88.135059 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 9.020 (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: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -280.291671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.291671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.363326 (E_RNA) where: Base-Base interactions energy: -207.074 where: short stacking energy: -88.736 Base-Backbone interact. energy: -0.042 local terms energy: -83.246560 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -2.590 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 10.072 (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: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -269.170603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.170603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.052644 (E_RNA) where: Base-Base interactions energy: -196.930 where: short stacking energy: -80.787 Base-Backbone interact. energy: -0.044 local terms energy: -82.078808 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 9.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -255.601980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.601980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.853049 (E_RNA) where: Base-Base interactions energy: -178.316 where: short stacking energy: -79.890 Base-Backbone interact. energy: -0.006 local terms energy: -87.530879 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 10.251 (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: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -254.793036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.793036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923168 (E_RNA) where: Base-Base interactions energy: -195.402 where: short stacking energy: -85.366 Base-Backbone interact. energy: -0.018 local terms energy: -69.502950 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 10.130 (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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -251.565508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.565508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.966426 (E_RNA) where: Base-Base interactions energy: -175.358 where: short stacking energy: -85.012 Base-Backbone interact. energy: -0.002 local terms energy: -85.606273 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -253.821428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.821428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.009400 (E_RNA) where: Base-Base interactions energy: -177.384 where: short stacking energy: -71.561 Base-Backbone interact. energy: -0.066 local terms energy: -86.559805 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 10.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -245.213210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.213210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.835582 (E_RNA) where: Base-Base interactions energy: -176.294 where: short stacking energy: -75.058 Base-Backbone interact. energy: -0.002 local terms energy: -78.540284 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -5.194 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -227.229834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.229834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.799861 (E_RNA) where: Base-Base interactions energy: -160.444 where: short stacking energy: -63.586 Base-Backbone interact. energy: -0.043 local terms energy: -76.313069 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 9.570 (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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -221.809047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.809047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.244757 (E_RNA) where: Base-Base interactions energy: -154.439 where: short stacking energy: -62.054 Base-Backbone interact. energy: -1.065 local terms energy: -74.741160 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -273.051078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.051078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.264250 (E_RNA) where: Base-Base interactions energy: -200.495 where: short stacking energy: -79.544 Base-Backbone interact. energy: -0.789 local terms energy: -80.979629 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -285.075396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.075396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.556704 (E_RNA) where: Base-Base interactions energy: -211.432 where: short stacking energy: -87.398 Base-Backbone interact. energy: -0.016 local terms energy: -83.109352 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -270.778342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.778342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.355008 (E_RNA) where: Base-Base interactions energy: -196.809 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.001 local terms energy: -81.544421 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -256.809012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.809012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.229801 (E_RNA) where: Base-Base interactions energy: -183.336 where: short stacking energy: -83.034 Base-Backbone interact. energy: -0.026 local terms energy: -82.867157 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -249.163739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.163739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.841607 (E_RNA) where: Base-Base interactions energy: -174.182 where: short stacking energy: -80.731 Base-Backbone interact. energy: -0.001 local terms energy: -84.658975 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -245.946406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.946406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.549336 (E_RNA) where: Base-Base interactions energy: -173.592 where: short stacking energy: -71.858 Base-Backbone interact. energy: -0.001 local terms energy: -81.956797 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -237.409029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.409029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.999940 (E_RNA) where: Base-Base interactions energy: -176.073 where: short stacking energy: -75.724 Base-Backbone interact. energy: -0.036 local terms energy: -70.890490 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -9.856 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -227.970960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.970960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.661155 (E_RNA) where: Base-Base interactions energy: -169.225 where: short stacking energy: -78.315 Base-Backbone interact. energy: -0.204 local terms energy: -67.232104 where: bonds (distance) C4'-P energy: -6.357 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -237.206964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.206964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.841457 (E_RNA) where: Base-Base interactions energy: -177.255 where: short stacking energy: -70.105 Base-Backbone interact. energy: -0.103 local terms energy: -68.483737 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 8.634 (S_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: -202.530144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.530144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.317408 (E_RNA) where: Base-Base interactions energy: -147.488 where: short stacking energy: -63.485 Base-Backbone interact. energy: -0.117 local terms energy: -67.713218 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -6.526 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 12.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -288.814112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.814112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.201978 (E_RNA) where: Base-Base interactions energy: -212.220 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.013 local terms energy: -85.968416 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -263.435155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.435155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.572578 (E_RNA) where: Base-Base interactions energy: -184.103 where: short stacking energy: -84.096 Base-Backbone interact. energy: -0.405 local terms energy: -87.064056 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -261.438382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.438382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.811078 (E_RNA) where: Base-Base interactions energy: -179.240 where: short stacking energy: -73.718 Base-Backbone interact. energy: -0.000 local terms energy: -91.570174 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -267.435508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.435508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.165471 (E_RNA) where: Base-Base interactions energy: -199.158 where: short stacking energy: -81.208 Base-Backbone interact. energy: -0.000 local terms energy: -78.006934 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 9.730 (S_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: 498 Temperature: 1.100000 Total energy: -250.782900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.782900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.483766 (E_RNA) where: Base-Base interactions energy: -185.197 where: short stacking energy: -77.964 Base-Backbone interact. energy: -0.041 local terms energy: -75.245046 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 9.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -250.456104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.456104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.991187 (E_RNA) where: Base-Base interactions energy: -174.748 where: short stacking energy: -80.585 Base-Backbone interact. energy: -0.001 local terms energy: -84.241559 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 8.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -241.050552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.050552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.046789 (E_RNA) where: Base-Base interactions energy: -171.002 where: short stacking energy: -72.263 Base-Backbone interact. energy: -0.049 local terms energy: -79.995103 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -244.932939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.932939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.984907 (E_RNA) where: Base-Base interactions energy: -179.059 where: short stacking energy: -81.568 Base-Backbone interact. energy: -0.500 local terms energy: -75.425077 where: bonds (distance) C4'-P energy: -9.434 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 10.052 (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: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -212.251348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.251348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.493236 (E_RNA) where: Base-Base interactions energy: -149.132 where: short stacking energy: -57.289 Base-Backbone interact. energy: 1.843 local terms energy: -76.203620 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 11.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -217.763376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.763376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.196739 (E_RNA) where: Base-Base interactions energy: -156.763 where: short stacking energy: -66.135 Base-Backbone interact. energy: -0.001 local terms energy: -73.433366 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 12.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -284.098409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.098409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.769879 (E_RNA) where: Base-Base interactions energy: -209.928 where: short stacking energy: -86.566 Base-Backbone interact. energy: -0.015 local terms energy: -82.826765 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 8.671 (S_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: 499 Temperature: 0.950000 Total energy: -282.506496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.506496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.722613 (E_RNA) where: Base-Base interactions energy: -204.967 where: short stacking energy: -85.590 Base-Backbone interact. energy: -0.022 local terms energy: -86.734067 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -259.846784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.846784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.535935 (E_RNA) where: Base-Base interactions energy: -184.748 where: short stacking energy: -77.810 Base-Backbone interact. energy: -0.098 local terms energy: -85.690071 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 10.689 (S_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: 499 Temperature: 1.050000 Total energy: -253.582149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.582149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.746047 (E_RNA) where: Base-Base interactions energy: -183.163 where: short stacking energy: -80.606 Base-Backbone interact. energy: 0.352 local terms energy: -79.935138 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -261.112862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.112862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.728911 (E_RNA) where: Base-Base interactions energy: -191.140 where: short stacking energy: -84.666 Base-Backbone interact. energy: -0.011 local terms energy: -79.577722 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 9.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -236.400539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.400539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.954930 (E_RNA) where: Base-Base interactions energy: -166.318 where: short stacking energy: -63.881 Base-Backbone interact. energy: -0.219 local terms energy: -80.417955 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -234.018189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.018189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.300775 (E_RNA) where: Base-Base interactions energy: -162.090 where: short stacking energy: -62.125 Base-Backbone interact. energy: 0.198 local terms energy: -81.408914 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -234.456243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.456243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.888654 (E_RNA) where: Base-Base interactions energy: -170.353 where: short stacking energy: -67.667 Base-Backbone interact. energy: -0.029 local terms energy: -74.505860 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -214.761754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.761754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.355070 (E_RNA) where: Base-Base interactions energy: -154.292 where: short stacking energy: -73.627 Base-Backbone interact. energy: -0.109 local terms energy: -68.954224 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -224.523267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.523267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.555325 (E_RNA) where: Base-Base interactions energy: -159.507 where: short stacking energy: -62.867 Base-Backbone interact. energy: -0.141 local terms energy: -74.907034 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)